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

C127H133F5O42S6 — CID 160900379

About 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

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 (PubChem CID 160900379) has the molecular formula C127H133F5O42S6 and a molecular weight of 2618.81 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160900379
• Molecular Formula: C127H133F5O42S6
• Molecular Weight: 2618.81 g/mol
• Exact Mass: 2616.65
• IUPAC Name: 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
• SMILES: C=C(C)O.C=CC.C=CC(C)CC(=O)O.CC(=O)Oc1cccc(C(=O)O)c1C.CC(C)CCCC(=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)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(OS(=O)(=O)c2ccccc2)cc1.c1ccc2ccccc2c1
• InChI: InChI=1S/C14H12O5S.2C13H10O5S.C10H10O4.C10H8.C9H8F2O2.C9H6O2.C8H5F3O5S.C8H8O5S.C8H8O2S.C7H14O2.C6H10O2.C6H12O2.C3H6O.C3H6/c1-10-2-8-13(9-3-10)20(17,18)19-12-6-4-11(5-7-12)14(15)16;2*14-13(15)10-6-8-11(9-7-10)18-19(16,17)12-4-2-1-3-5-12;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;1-11-7-4-2-3-6(5-7)8(9)10;1-6(2)4-3-5-7(8)9;1-3-5(2)4-6(7)8;1-3-4-5(2)6(7)8;1-3(2)4;1-3-2/h2-9H,1H3,(H,15,16);2*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);2-5H,1H3,(H,9,10);6H,3-5H2,1-2H3,(H,8,9);3,5H,1,4H2,2H3,(H,7,8);5H,3-4H2,1-2H3,(H,7,8);4H,1H2,2H3;3H,1H2,2H3
• InChIKey: SPKPRURFTBPUMP-UHFFFAOYSA-N
• XLogP: 25.73
• TPSA: 710.98 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2618.81
LogP ≤ 5	25.73
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

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': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(C)O.C=CC.C=CC(C)CC(=O)O.CC(=O)Oc1cccc(C(=O)O)c1C.CC(C)CCCC(=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)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(OS(=O)(=O)c2ccccc2)cc1.c1ccc2ccccc2c1.

What is the InChIKey of 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?

The InChIKey is SPKPRURFTBPUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S.2C13H10O5S.C10H10O4.C10H8.C9H8F2O2.C9H6O2.C8H5F3O5S.C8H8O5S.C8H8O2S.C7H14O2.C6H10O2.C6H12O2.C3H6O.C3H6/c1-10-2-8-13(9-3-10)20(17,18)19-12-6-4-11(5-7-12)14(15)16;2*14-13(15)10-6-8-11(9-7-10)18-19(16,17)12-4-2-1-3-5-12;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;1-11-7-4-2-3-6(5-7)8(9)10;1-6(2)4-3-5-7(8)9;1-3-5(2)4-6(7)8;1-3-4-5(2)6(7)8;1-3(2)4;1-3-2/h2-9H,1H3,(H,15,16);2*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);2-5H,1H3,(H,9,10);6H,3-5H2,1-2H3,(H,8,9);3,5H,1,4H2,2H3,(H,7,8);5H,3-4H2,1-2H3,(H,7,8);4H,1H2,2H3;3H,1H2,2H3.

What are the key properties of 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?

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 has a molecular weight of 2618.81 g/mol, XLogP of 25.73, 35 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160900379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).