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

C129H139F3O45S7 — CID 157070751

About 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

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 (PubChem CID 157070751) has the molecular formula C129H139F3O45S7 and a molecular weight of 2690.95 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157070751
• Molecular Formula: C129H139F3O45S7
• Molecular Weight: 2690.95 g/mol
• Exact Mass: 2688.66
• IUPAC Name: 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
• SMILES: C=CC.C=CC(C)CC(=O)O.CC(=O)O.CC(=O)Oc1cccc(C(=O)O)c1C.CC(C)C(O)C(=O)O.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)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
• InChI: InChI=1S/C14H12O5S.C13H10O5S.C13H10O4S.C10H10O4.C10H8.C9H6O2.C8H5F3O5S.C8H8O5S.C8H8O2S.C7H6O2S.C7H14O2.C6H10O2.C6H12O2.C5H10O3.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;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;10-9(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;8-7(9)5-2-1-3-6(10)4-5;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(6)5(7)8;1-3-2;1-2(3)4/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;1-5H,(H,10,11);1-4H,(H,12,13);2-5H,1H3,(H,9,10);2-5H,1H3,(H,9,10);1-4,10H,(H,8,9);6H,3-5H2,1-2H3,(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);3H,1H2,2H3;1H3,(H,3,4)
• InChIKey: ARZSBYCXRXNQGH-UHFFFAOYSA-N
• XLogP: 24.59
• TPSA: 776.35 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 34
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2690.95
LogP ≤ 5	24.59
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC.C=CC(C)CC(=O)O.CC(=O)O.CC(=O)Oc1cccc(C(=O)O)c1C.CC(C)C(O)C(=O)O.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)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 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?

The InChIKey is ARZSBYCXRXNQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S.C13H10O5S.C13H10O4S.C10H10O4.C10H8.C9H6O2.C8H5F3O5S.C8H8O5S.C8H8O2S.C7H6O2S.C7H14O2.C6H10O2.C6H12O2.C5H10O3.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;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;10-9(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;8-7(9)5-2-1-3-6(10)4-5;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(6)5(7)8;1-3-2;1-2(3)4/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;1-5H,(H,10,11);1-4H,(H,12,13);2-5H,1H3,(H,9,10);2-5H,1H3,(H,9,10);1-4,10H,(H,8,9);6H,3-5H2,1-2H3,(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);3H,1H2,2H3;1H3,(H,3,4).

What are the key properties of 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?

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 has a molecular weight of 2690.95 g/mol, XLogP of 24.59, 34 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157070751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).