3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid

C156H181F5O55S7 — CID 159455753

IUPAC3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid
SMILESC=C(C)O.C=CC.C=CC(C)CC(=O)O.CC(=O)Oc1cccc(C(=O)O)c1C.CC(C)(C)C(O)C(=O)O.CC(C)C(O)C(=O)O.CC(C)CCCC(=O)O.CC(O)C(=O)O.CCCC(C)C(=O)O.CS(=O)(=O)Oc1ccc(C(=O)O)cc1.CSc1cccc(C(=O)O)c1.Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2)cc1.O=C(O)C#Cc1ccccc1.O=C(O)C(O)C1CCCCC1.O=C(O)CCc1c(F)cccc1F.O=C(O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=C(O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.O=C(O)c1ccc(S(=O)(=O)c2ccccc2)cc1.O=C(O)c1cccc(S)c1.c1ccc2ccccc2c1
InChIInChI=1S/C14H12O5S.C13H10O5S.C13H10O4S.C10H10O4.C10H8.C9H8F2O2.C9H6O2.C8H5F3O5S.C8H8O5S.C8H14O3.C8H8O2S.C7H6O2S.C7H14O2.C6H12O3.C6H10O2.C6H12O2.C5H10O3.C3H6O3.C3H6O.C3H6/c1-10-2-8-13(9-3-10)20(17,18)19-12-6-4-11(5-7-12)14(15)16;14-13(15)10-6-8-11(9-7-10)18-19(16,17)12-4-2-1-3-5-12;14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11;1-6-8(10(12)13)4-3-5-9(6)14-7(2)11;1-2-6-10-8-4-3-7-9(10)5-1;10-7-2-1-3-8(11)6(7)4-5-9(12)13;10-9(11)7-6-8-4-2-1-3-5-8;9-8(10,11)17(14,15)16-6-3-1-5(2-4-6)7(12)13;1-14(11,12)13-7-4-2-6(3-5-7)8(9)10;9-7(8(10)11)6-4-2-1-3-5-6;1-11-7-4-2-3-6(5-7)8(9)10;8-7(9)5-2-1-3-6(10)4-5;1-6(2)4-3-5-7(8)9;1-6(2,3)4(7)5(8)9;1-3-5(2)4-6(7)8;1-3-4-5(2)6(7)8;1-3(2)4(6)5(7)8;1-2(4)3(5)6;1-3(2)4;1-3-2/h2-9H,1H3,(H,15,16);1-9H,(H,14,15);1-9H,(H,14,15);3-5H,1-2H3,(H,12,13);1-8H;1-3H,4-5H2,(H,12,13);1-5H,(H,10,11);1-4H,(H,12,13);2-5H,1H3,(H,9,10);6-7,9H,1-5H2,(H,10,11);2-5H,1H3,(H,9,10);1-4,10H,(H,8,9);6H,3-5H2,1-2H3,(H,8,9);4,7H,1-3H3,(H,8,9);3,5H,1,4H2,2H3,(H,7,8);5H,3-4H2,1-2H3,(H,7,8);3-4,6H,1-2H3,(H,7,8);2,4H,1H3,(H,5,6);4H,1H2,2H3;3H,1H2,2H3
InChIKeyLTYIKRHAZISKEW-UHFFFAOYSA-N
MW3255.57 g/mol
LogP28.50
Rot. Bonds41

About 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid

3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid (PubChem CID 159455753) has the molecular formula C156H181F5O55S7 and a molecular weight of 3255.57 g/mol. Its IUPAC name is 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid
PubChem CID159455753
Molecular FormulaC156H181F5O55S7
Molecular Weight3255.57 g/mol
Exact Mass3252.93
IUPAC Name3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid
SMILESC=C(C)O.C=CC.C=CC(C)CC(=O)O.CC(=O)Oc1cccc(C(=O)O)c1C.CC(C)(C)C(O)C(=O)O.CC(C)C(O)C(=O)O.CC(C)CCCC(=O)O.CC(O)C(=O)O.CCCC(C)C(=O)O.CS(=O)(=O)Oc1ccc(C(=O)O)cc1.CSc1cccc(C(=O)O)c1.Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2)cc1.O=C(O)C#Cc1ccccc1.O=C(O)C(O)C1CCCCC1.O=C(O)CCc1c(F)cccc1F.O=C(O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=C(O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.O=C(O)c1ccc(S(=O)(=O)c2ccccc2)cc1.O=C(O)c1cccc(S)c1.c1ccc2ccccc2c1
InChIInChI=1S/C14H12O5S.C13H10O5S.C13H10O4S.C10H10O4.C10H8.C9H8F2O2.C9H6O2.C8H5F3O5S.C8H8O5S.C8H14O3.C8H8O2S.C7H6O2S.C7H14O2.C6H12O3.C6H10O2.C6H12O2.C5H10O3.C3H6O3.C3H6O.C3H6/c1-10-2-8-13(9-3-10)20(17,18)19-12-6-4-11(5-7-12)14(15)16;14-13(15)10-6-8-11(9-7-10)18-19(16,17)12-4-2-1-3-5-12;14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11;1-6-8(10(12)13)4-3-5-9(6)14-7(2)11;1-2-6-10-8-4-3-7-9(10)5-1;10-7-2-1-3-8(11)6(7)4-5-9(12)13;10-9(11)7-6-8-4-2-1-3-5-8;9-8(10,11)17(14,15)16-6-3-1-5(2-4-6)7(12)13;1-14(11,12)13-7-4-2-6(3-5-7)8(9)10;9-7(8(10)11)6-4-2-1-3-5-6;1-11-7-4-2-3-6(5-7)8(9)10;8-7(9)5-2-1-3-6(10)4-5;1-6(2)4-3-5-7(8)9;1-6(2,3)4(7)5(8)9;1-3-5(2)4-6(7)8;1-3-4-5(2)6(7)8;1-3(2)4(6)5(7)8;1-2(4)3(5)6;1-3(2)4;1-3-2/h2-9H,1H3,(H,15,16);1-9H,(H,14,15);1-9H,(H,14,15);3-5H,1-2H3,(H,12,13);1-8H;1-3H,4-5H2,(H,12,13);1-5H,(H,10,11);1-4H,(H,12,13);2-5H,1H3,(H,9,10);6-7,9H,1-5H2,(H,10,11);2-5H,1H3,(H,9,10);1-4,10H,(H,8,9);6H,3-5H2,1-2H3,(H,8,9);4,7H,1-3H3,(H,8,9);3,5H,1,4H2,2H3,(H,7,8);5H,3-4H2,1-2H3,(H,7,8);3-4,6H,1-2H3,(H,7,8);2,4H,1H3,(H,5,6);4H,1H2,2H3;3H,1H2,2H3
InChIKeyLTYIKRHAZISKEW-UHFFFAOYSA-N
XLogP28.50
TPSA969.17 Ų
H-Bond Donors23
H-Bond Acceptors40
Rotatable Bonds41
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003255.57
LogP ≤ 528.50
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid with MolForge

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Related Compounds

Acetic acid;3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-hydroxy-3-methylbutanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 157070751
Acetic acid;3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;3-(1,3-benzodioxol-5-yl)propanoic acid;3-(2,6-difluorophenyl)propanoic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;5-methylhexanoic acid;2-methyl-3-methylsulfanylbenzoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylprop-2-ynoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 157104175
2-[4-Bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate
CID 157653034
2-[4-Bis[4-(3,3,5-trimethylcyclohexyl)phenyl]sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate
CID 157859492
Acetic acid;3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 159833925
2-[2-(4-Diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-(4-diphenylsulfoniophenoxy)naphthalene-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[6-(4-diphenylsulfoniophenoxy)naphthalene-2-carbonyl]oxy-1,1-difluoropropane-1-sulfonate
CID 159993181
Acetic acid;3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;3-(1,3-benzodioxol-5-yl)propanoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 160420051
3-Acetyloxy-2-methylbenzoic acid;bis(4-(benzenesulfonyloxy)benzoic acid);3-(2,6-difluorophenyl)propanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 160900379
[4-(2,2-Difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] naphthalene-1-carboxylate;(4-hydroxynaphthalen-1-yl) 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;naphthalen-1-ylmethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium);pentakis(tris(4-methylphenyl)sulfanium)
CID 161337606
CID 164035976
CID 164035976
3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 159492785
3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 160473783

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid?
The IUPAC name of 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid (CID 159455753) is 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid.
What is the SMILES notation for 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid?
The canonical SMILES for 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid is C=C(C)O.C=CC.C=CC(C)CC(=O)O.CC(=O)Oc1cccc(C(=O)O)c1C.CC(C)(C)C(O)C(=O)O.CC(C)C(O)C(=O)O.CC(C)CCCC(=O)O.CC(O)C(=O)O.CCCC(C)C(=O)O.CS(=O)(=O)Oc1ccc(C(=O)O)cc1.CSc1cccc(C(=O)O)c1.Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2)cc1.O=C(O)C#Cc1ccccc1.O=C(O)C(O)C1CCCCC1.O=C(O)CCc1c(F)cccc1F.O=C(O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=C(O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.O=C(O)c1ccc(S(=O)(=O)c2ccccc2)cc1.O=C(O)c1cccc(S)c1.c1ccc2ccccc2c1.
What is the InChIKey of 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid?
The InChIKey is LTYIKRHAZISKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S.C13H10O5S.C13H10O4S.C10H10O4.C10H8.C9H8F2O2.C9H6O2.C8H5F3O5S.C8H8O5S.C8H14O3.C8H8O2S.C7H6O2S.C7H14O2.C6H12O3.C6H10O2.C6H12O2.C5H10O3.C3H6O3.C3H6O.C3H6/c1-10-2-8-13(9-3-10)20(17,18)19-12-6-4-11(5-7-12)14(15)16;14-13(15)10-6-8-11(9-7-10)18-19(16,17)12-4-2-1-3-5-12;14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11;1-6-8(10(12)13)4-3-5-9(6)14-7(2)11;1-2-6-10-8-4-3-7-9(10)5-1;10-7-2-1-3-8(11)6(7)4-5-9(12)13;10-9(11)7-6-8-4-2-1-3-5-8;9-8(10,11)17(14,15)16-6-3-1-5(2-4-6)7(12)13;1-14(11,12)13-7-4-2-6(3-5-7)8(9)10;9-7(8(10)11)6-4-2-1-3-5-6;1-11-7-4-2-3-6(5-7)8(9)10;8-7(9)5-2-1-3-6(10)4-5;1-6(2)4-3-5-7(8)9;1-6(2,3)4(7)5(8)9;1-3-5(2)4-6(7)8;1-3-4-5(2)6(7)8;1-3(2)4(6)5(7)8;1-2(4)3(5)6;1-3(2)4;1-3-2/h2-9H,1H3,(H,15,16);1-9H,(H,14,15);1-9H,(H,14,15);3-5H,1-2H3,(H,12,13);1-8H;1-3H,4-5H2,(H,12,13);1-5H,(H,10,11);1-4H,(H,12,13);2-5H,1H3,(H,9,10);6-7,9H,1-5H2,(H,10,11);2-5H,1H3,(H,9,10);1-4,10H,(H,8,9);6H,3-5H2,1-2H3,(H,8,9);4,7H,1-3H3,(H,8,9);3,5H,1,4H2,2H3,(H,7,8);5H,3-4H2,1-2H3,(H,7,8);3-4,6H,1-2H3,(H,7,8);2,4H,1H3,(H,5,6);4H,1H2,2H3;3H,1H2,2H3.
What are the key properties of 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid?
3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid has a molecular weight of 3255.57 g/mol, XLogP of 28.50, 41 rotatable bonds, 23 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;4-(benzenesulfonyloxy)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;3-(2,6-difluorophenyl)propanoic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;5-methylhexanoic acid;2-methylpentanoic acid;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;3-phenylprop-2-ynoic acid;prop-1-ene;prop-1-en-2-ol;3-sulfanylbenzoic acid;4-(trifluoromethylsulfonyloxy)benzoic acid is sourced from PubChem (CID 159455753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).