acetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid

C170H197F7O56S3 — CID 161260259

IUPACacetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid
SMILESC=CC.CC(=O)O.CC(C)CC(O)C(=O)O.CCCC(C)C(=O)O.CCCCC(C)C(=O)O.CCCCC(O)C(=O)O.COc1ccccc1CCC(=O)O.Cc1ccc(OCCC(=O)O)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2)cc1.O=C(O)CCOc1ccc(F)cc1.O=C(O)CCOc1ccccc1.O=C(O)CCc1c(F)cccc1F.O=C(O)CCc1ccc2c(c1)OCCO2.O=C(O)CCc1ccc2c(c1)OCO2.O=C(O)CCc1ccccc1.O=C(O)CCc1ccccc1F.O=C(O)CCc1ccccc1O.O=C(O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=C(O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C14H12O5S.C13H10O5S.C11H12O4.C10H10O4.2C10H12O3.C10H8.C9H8F2O2.C9H9FO3.C9H9FO2.2C9H10O3.C9H10O2.C8H5F3O5S.C7H14O2.2C6H12O3.C6H12O2.C3H6.C2H4O2/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;12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9;11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8;1-8-2-4-9(5-3-8)13-7-6-10(11)12;1-13-9-5-3-2-4-8(9)6-7-10(11)12;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;10-7-1-3-8(4-2-7)13-6-5-9(11)12;2*10-8-4-2-1-3-7(8)5-6-9(11)12;10-9(11)6-7-12-8-4-2-1-3-5-8;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;1-3-4-5-6(2)7(8)9;1-4(2)3-5(7)6(8)9;1-2-3-4-5(7)6(8)9;1-3-4-5(2)6(7)8;1-3-2;1-2(3)4/h2-9H,1H3,(H,15,16);1-9H,(H,14,15);1,3,7H,2,4-6H2,(H,12,13);1,3,5H,2,4,6H2,(H,11,12);2*2-5H,6-7H2,1H3,(H,11,12);1-8H;1-3H,4-5H2,(H,12,13);1-4H,5-6H2,(H,11,12);1-4H,5-6H2,(H,11,12);1-4,10H,5-6H2,(H,11,12);1-5H,6-7H2,(H,10,11);1-5H,6-7H2,(H,10,11);1-4H,(H,12,13);6H,3-5H2,1-2H3,(H,8,9);4-5,7H,3H2,1-2H3,(H,8,9);5,7H,2-4H2,1H3,(H,8,9);5H,3-4H2,1-2H3,(H,7,8);3H,1H2,2H3;1H3,(H,3,4)
InChIKeyWVJPPUMUTJMFNX-UHFFFAOYSA-N
MW3365.58 g/mol
LogP31.48
Rot. Bonds59

About acetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid

acetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid (PubChem CID 161260259) has the molecular formula C170H197F7O56S3 and a molecular weight of 3365.58 g/mol. Its IUPAC name is acetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid.

Molecular Properties

Compound Nameacetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid
PubChem CID161260259
Molecular FormulaC170H197F7O56S3
Molecular Weight3365.58 g/mol
Exact Mass3363.16
IUPAC Nameacetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid
SMILESC=CC.CC(=O)O.CC(C)CC(O)C(=O)O.CCCC(C)C(=O)O.CCCCC(C)C(=O)O.CCCCC(O)C(=O)O.COc1ccccc1CCC(=O)O.Cc1ccc(OCCC(=O)O)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2)cc1.O=C(O)CCOc1ccc(F)cc1.O=C(O)CCOc1ccccc1.O=C(O)CCc1c(F)cccc1F.O=C(O)CCc1ccc2c(c1)OCCO2.O=C(O)CCc1ccc2c(c1)OCO2.O=C(O)CCc1ccccc1.O=C(O)CCc1ccccc1F.O=C(O)CCc1ccccc1O.O=C(O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=C(O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C14H12O5S.C13H10O5S.C11H12O4.C10H10O4.2C10H12O3.C10H8.C9H8F2O2.C9H9FO3.C9H9FO2.2C9H10O3.C9H10O2.C8H5F3O5S.C7H14O2.2C6H12O3.C6H12O2.C3H6.C2H4O2/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;12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9;11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8;1-8-2-4-9(5-3-8)13-7-6-10(11)12;1-13-9-5-3-2-4-8(9)6-7-10(11)12;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;10-7-1-3-8(4-2-7)13-6-5-9(11)12;2*10-8-4-2-1-3-7(8)5-6-9(11)12;10-9(11)6-7-12-8-4-2-1-3-5-8;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;1-3-4-5-6(2)7(8)9;1-4(2)3-5(7)6(8)9;1-2-3-4-5(7)6(8)9;1-3-4-5(2)6(7)8;1-3-2;1-2(3)4/h2-9H,1H3,(H,15,16);1-9H,(H,14,15);1,3,7H,2,4-6H2,(H,12,13);1,3,5H,2,4,6H2,(H,11,12);2*2-5H,6-7H2,1H3,(H,11,12);1-8H;1-3H,4-5H2,(H,12,13);1-4H,5-6H2,(H,11,12);1-4H,5-6H2,(H,11,12);1-4,10H,5-6H2,(H,11,12);1-5H,6-7H2,(H,10,11);1-5H,6-7H2,(H,10,11);1-4H,(H,12,13);6H,3-5H2,1-2H3,(H,8,9);4-5,7H,3H2,1-2H3,(H,8,9);5,7H,2-4H2,1H3,(H,8,9);5H,3-4H2,1-2H3,(H,7,8);3H,1H2,2H3;1H3,(H,3,4)
InChIKeyWVJPPUMUTJMFNX-UHFFFAOYSA-N
XLogP31.48
TPSA936.04 Ų
H-Bond Donors21
H-Bond Acceptors38
Rotatable Bonds59
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003365.58
LogP ≤ 531.48
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze acetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(1,3-benzodioxol-5-yl)acetic acid;2-(1,3-benzodioxol-5-yl)-2-hydroxyacetic acid;2-cyclopent-2-en-1-ylacetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyacetic acid;2-fluoro-6-methoxybenzoic acid;2-fluoro-5-methylbenzoic acid;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-fluoro-5-(trifluoromethyl)benzoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;(E)-3-(2-methylphenyl)prop-2-enoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid
CID 158789886
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
Acetic acid;bis(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;3-methylpent-4-enoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;4-methylsulfonyloxybenzoic acid;naphthalene;pentanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 160819325
benzyl 3,4-dihydroxy-2-methylbenzoate;benzyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;methane;[(2R)-oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 157517566
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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;3-(4-methylphenoxy)propanoic acid;3-phenoxypropanoic acid;3-phenylpropanoic acid
CID 160073186
benzyl 3,4-dihydroxy-2-methylbenzoate;benzyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;[(2R)-oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 160089916
1-Ethoxy-2-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;4-methylbenzene-1,3-disulfonic acid;2-methylbenzenesulfonic acid;5-methyl-1,3-benzodioxole;2-methylbenzoic acid;4-methylbenzoic acid;17-methyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene;2-methylphenol;3-methylphenol;4-methylphenol;2-(3-methylphenoxy)acetic acid;2-(4-methylphenoxy)acetic acid;2-(4-methylphenyl)acetic acid;2-(4-methylphenyl)propanoic acid
CID 160869981

Frequently Asked Questions

What is the IUPAC name of acetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid?
The IUPAC name of acetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid (CID 161260259) is acetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid.
What is the SMILES notation for acetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid?
The canonical SMILES for acetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid is C=CC.CC(=O)O.CC(C)CC(O)C(=O)O.CCCC(C)C(=O)O.CCCCC(C)C(=O)O.CCCCC(O)C(=O)O.COc1ccccc1CCC(=O)O.Cc1ccc(OCCC(=O)O)cc1.Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)O)cc2)cc1.O=C(O)CCOc1ccc(F)cc1.O=C(O)CCOc1ccccc1.O=C(O)CCc1c(F)cccc1F.O=C(O)CCc1ccc2c(c1)OCCO2.O=C(O)CCc1ccc2c(c1)OCO2.O=C(O)CCc1ccccc1.O=C(O)CCc1ccccc1F.O=C(O)CCc1ccccc1O.O=C(O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=C(O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.c1ccc2ccccc2c1.
What is the InChIKey of acetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid?
The InChIKey is WVJPPUMUTJMFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S.C13H10O5S.C11H12O4.C10H10O4.2C10H12O3.C10H8.C9H8F2O2.C9H9FO3.C9H9FO2.2C9H10O3.C9H10O2.C8H5F3O5S.C7H14O2.2C6H12O3.C6H12O2.C3H6.C2H4O2/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;12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9;11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8;1-8-2-4-9(5-3-8)13-7-6-10(11)12;1-13-9-5-3-2-4-8(9)6-7-10(11)12;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;10-7-1-3-8(4-2-7)13-6-5-9(11)12;2*10-8-4-2-1-3-7(8)5-6-9(11)12;10-9(11)6-7-12-8-4-2-1-3-5-8;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;1-3-4-5-6(2)7(8)9;1-4(2)3-5(7)6(8)9;1-2-3-4-5(7)6(8)9;1-3-4-5(2)6(7)8;1-3-2;1-2(3)4/h2-9H,1H3,(H,15,16);1-9H,(H,14,15);1,3,7H,2,4-6H2,(H,12,13);1,3,5H,2,4,6H2,(H,11,12);2*2-5H,6-7H2,1H3,(H,11,12);1-8H;1-3H,4-5H2,(H,12,13);1-4H,5-6H2,(H,11,12);1-4H,5-6H2,(H,11,12);1-4,10H,5-6H2,(H,11,12);1-5H,6-7H2,(H,10,11);1-5H,6-7H2,(H,10,11);1-4H,(H,12,13);6H,3-5H2,1-2H3,(H,8,9);4-5,7H,3H2,1-2H3,(H,8,9);5,7H,2-4H2,1H3,(H,8,9);5H,3-4H2,1-2H3,(H,7,8);3H,1H2,2H3;1H3,(H,3,4).
What are the key properties of acetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid?
acetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid has a molecular weight of 3365.58 g/mol, XLogP of 31.48, 59 rotatable bonds, 21 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for acetic 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;3-(4-fluorophenoxy)propanoic acid;3-(2-fluorophenyl)propanoic acid;2-hydroxyhexanoic acid;2-hydroxy-4-methylpentanoic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-methoxyphenyl)propanoic acid;2-methylhexanoic acid;2-methylpentanoic acid;3-(4-methylphenoxy)propanoic acid;4-(4-methylphenyl)sulfonyloxybenzoic acid;naphthalene;3-phenoxypropanoic acid;3-phenylpropanoic acid;prop-1-ene;4-(trifluoromethylsulfonyloxy)benzoic acid is sourced from PubChem (CID 161260259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).