2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate

C133H147ClN2O49S13-12 — CID 160957856

IUPAC2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.COc1ccc(S(=O)(=O)[O-])cc1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1.O=C(O)c1ccccc1S(=O)(=O)[O-].O=Cc1ccccc1S(=O)(=O)[O-].O=S(=O)([O-])c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1ccc(Cl)cc1.O=S(=O)([O-])c1ccc(O)cc1.O=S(=O)([O-])c1ccc(Oc2ccccc2)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C24H36O3S.C21H30O3S.C15H24O3S.C13H12O6S2.C12H10O4S.C9H12O3S.C7H6O5S.C7H8O4S.C7H6O4S.C6H5ClO3S.C6H4N2O7S.C6H6O4S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;22-25(23,24)21-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(21)17-11-5-6-12-17;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16;13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;1-6-4-7(2)9(8(3)5-6)13(10,11)12;8-7(9)5-3-1-2-4-6(5)13(10,11)12;1-11-6-2-4-7(5-3-6)12(8,9)10;8-5-6-3-1-2-4-7(6)12(9,10)11;7-5-1-3-6(4-2-5)11(8,9)10;9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;7-5-1-3-6(4-2-5)11(8,9)10/h16-20H,1-15H2,(H,25,26,27);13-17H,1-12H2,(H,22,23,24);7-11H,1-6H3,(H,16,17,18);2-9H,1H3,(H,14,15,16);1-9H,(H,13,14,15);4-5H,1-3H3,(H,10,11,12);1-4H,(H,8,9)(H,10,11,12);2-5H,1H3,(H,8,9,10);1-5H,(H,9,10,11);1-4H,(H,8,9,10);1-3H,(H,13,14,15);1-4,7H,(H,8,9,10)/p-12
InChIKeySWPYCAWFEBRAJV-UHFFFAOYSA-B
MW3009.93 g/mol
LogP25.06
Rot. Bonds31

About 2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate

2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 160957856) has the molecular formula C133H147ClN2O49S13-12 and a molecular weight of 3009.93 g/mol. Its IUPAC name is 2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID160957856
Molecular FormulaC133H147ClN2O49S13-12
Molecular Weight3009.93 g/mol
Exact Mass3006.52
IUPAC Name2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.COc1ccc(S(=O)(=O)[O-])cc1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1.O=C(O)c1ccccc1S(=O)(=O)[O-].O=Cc1ccccc1S(=O)(=O)[O-].O=S(=O)([O-])c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1ccc(Cl)cc1.O=S(=O)([O-])c1ccc(O)cc1.O=S(=O)([O-])c1ccc(Oc2ccccc2)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C24H36O3S.C21H30O3S.C15H24O3S.C13H12O6S2.C12H10O4S.C9H12O3S.C7H6O5S.C7H8O4S.C7H6O4S.C6H5ClO3S.C6H4N2O7S.C6H6O4S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;22-25(23,24)21-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(21)17-11-5-6-12-17;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16;13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;1-6-4-7(2)9(8(3)5-6)13(10,11)12;8-7(9)5-3-1-2-4-6(5)13(10,11)12;1-11-6-2-4-7(5-3-6)12(8,9)10;8-5-6-3-1-2-4-7(6)12(9,10)11;7-5-1-3-6(4-2-5)11(8,9)10;9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;7-5-1-3-6(4-2-5)11(8,9)10/h16-20H,1-15H2,(H,25,26,27);13-17H,1-12H2,(H,22,23,24);7-11H,1-6H3,(H,16,17,18);2-9H,1H3,(H,14,15,16);1-9H,(H,13,14,15);4-5H,1-3H3,(H,10,11,12);1-4H,(H,8,9)(H,10,11,12);2-5H,1H3,(H,8,9,10);1-5H,(H,9,10,11);1-4H,(H,8,9,10);1-3H,(H,13,14,15);1-4,7H,(H,8,9,10)/p-12
InChIKeySWPYCAWFEBRAJV-UHFFFAOYSA-B
XLogP25.06
TPSA909.11 Ų
H-Bond Donors2
H-Bond Acceptors48
Rotatable Bonds31
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003009.93
LogP ≤ 525.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate with MolForge

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Related Compounds

1-cyclohexyl-4-methylbenzene;1-methyl-4-nitrobenzene;2-(4-methylphenyl)naphthalene;1-(4-methylphenyl)piperidine;naphthalen-2-ol;phenol;4-phenoxyphenol
CID 158368751
benzenesulfonate;bis(4-chlorophenyl)iodanium;bis(4-methoxyphenyl)iodanium;bis(4-methylphenyl)iodanium;2,4-dimethoxybenzenesulfonate;tetrakis(diphenyliodanium);ethane;bis(2,4,6-trimethylbenzenesulfonate)
CID 159182212
(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 52567564
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
(4-nitrophenyl) 2,4-dimethylbenzenesulfonate
CID 12548769
2,2-dimethyl-1-(3-methylphenyl)propan-1-one;1-ethoxy-4-methyl-2-phenylmethoxybenzene;1-methoxy-4-[(4-methylphenoxy)methyl]benzene;2-(4-methylphenoxy)-5-nitropyridine;(4-methylphenyl) 3,5-dichlorobenzenesulfonate;1,2,3-trifluoro-5-methylbenzene;1,2,5-trifluoro-3-methylbenzene
CID 161498314
phenyl 4-formyl-3-nitrobenzenesulfonate
CID 174286342
(2-cyclohexyl-4-nitrophenyl)-phenylmethanone
CID 151612232
sodium;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzenesulfonamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzenesulfonate;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzoic acid;5-methoxy-2-[4-(4-nitrophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenol
CID 159941509
bis(4-tert-butylphenyl)iodanium;bis(4-methylphenyl)iodanium;(4-tert-butylphenyl)-phenyliodanium;diphenyliodanium;(4-fluorophenyl)-phenyliodanium;(4-hydroxyphenyl)-phenyliodanium;(4-methylphenyl)-phenyliodanium;phenyl-(2,4,6-tricyclohexylphenyl)iodanium;phenyl-[3-(trifluoromethyl)phenyl]iodanium;phenyl-(2,4,6-trimethylphenyl)iodanium;phenyl-[2,4,6-tri(propan-2-yl)phenyl]iodanium
CID 157489539

Frequently Asked Questions

What is the IUPAC name of 2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of 2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate (CID 160957856) is 2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for 2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for 2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.COc1ccc(S(=O)(=O)[O-])cc1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)[O-])cc2)cc1.O=C(O)c1ccccc1S(=O)(=O)[O-].O=Cc1ccccc1S(=O)(=O)[O-].O=S(=O)([O-])c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])c1ccc(Cl)cc1.O=S(=O)([O-])c1ccc(O)cc1.O=S(=O)([O-])c1ccc(Oc2ccccc2)cc1.O=[N+]([O-])c1ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is SWPYCAWFEBRAJV-UHFFFAOYSA-B. The full InChI is InChI=1S/C24H36O3S.C21H30O3S.C15H24O3S.C13H12O6S2.C12H10O4S.C9H12O3S.C7H6O5S.C7H8O4S.C7H6O4S.C6H5ClO3S.C6H4N2O7S.C6H6O4S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;22-25(23,24)21-19(16-9-3-4-10-16)13-18(15-7-1-2-8-15)14-20(21)17-11-5-6-12-17;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16;13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10;1-6-4-7(2)9(8(3)5-6)13(10,11)12;8-7(9)5-3-1-2-4-6(5)13(10,11)12;1-11-6-2-4-7(5-3-6)12(8,9)10;8-5-6-3-1-2-4-7(6)12(9,10)11;7-5-1-3-6(4-2-5)11(8,9)10;9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;7-5-1-3-6(4-2-5)11(8,9)10/h16-20H,1-15H2,(H,25,26,27);13-17H,1-12H2,(H,22,23,24);7-11H,1-6H3,(H,16,17,18);2-9H,1H3,(H,14,15,16);1-9H,(H,13,14,15);4-5H,1-3H3,(H,10,11,12);1-4H,(H,8,9)(H,10,11,12);2-5H,1H3,(H,8,9,10);1-5H,(H,9,10,11);1-4H,(H,8,9,10);1-3H,(H,13,14,15);1-4,7H,(H,8,9,10)/p-12.
What are the key properties of 2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate?
2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 3009.93 g/mol, XLogP of 25.06, 31 rotatable bonds, 2 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxybenzenesulfonate;4-chlorobenzenesulfonate;2,4-dinitrobenzenesulfonate;2-formylbenzenesulfonate;4-hydroxybenzenesulfonate;4-methoxybenzenesulfonate;4-(4-methylphenyl)sulfonyloxybenzenesulfonate;4-phenoxybenzenesulfonate;2,4,6-tricyclohexylbenzenesulfonate;2,4,6-tricyclopentylbenzenesulfonate;2,4,6-trimethylbenzenesulfonate;2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 160957856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).