4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol

C97H84O27S9 — CID 158517517

IUPAC4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol
SMILESCC(C)(C)S(=O)(=O)c1cc(S(=O)(=O)C(C)(C)C)c2ccc(O)cc2c1.O=C(O)c1cc(S(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccccc2)c1.O=C(O)c1ccc(S(=O)(=O)c2ccccc2)cc1.O=C(O)c1ccc2cc(S(=O)(=O)c3ccccc3)ccc2c1.O=S(=O)(c1ccccc1)c1cc(O)cc(S(=O)(=O)c2ccccc2)c1.O=S(=O)(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C19H14O6S2.C18H14O5S2.C18H24O5S2.C17H12O4S.C13H10O4S.C12H10O3S/c20-19(21)14-11-17(26(22,23)15-7-3-1-4-8-15)13-18(12-14)27(24,25)16-9-5-2-6-10-16;19-14-11-17(24(20,21)15-7-3-1-4-8-15)13-18(12-14)25(22,23)16-9-5-2-6-10-16;1-17(2,3)24(20,21)14-10-12-9-13(19)7-8-15(12)16(11-14)25(22,23)18(4,5)6;18-17(19)14-7-6-13-11-16(9-8-12(13)10-14)22(20,21)15-4-2-1-3-5-15;14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11;13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-13H,(H,20,21);1-13,19H;7-11,19H,1-6H3;1-11H,(H,18,19);1-9H,(H,14,15);1-9,13H
InChIKeyHLUSTPNQZQNTRQ-UHFFFAOYSA-N
MW1970.32 g/mol
LogP17.61
Rot. Bonds19

About 4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol

4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol (PubChem CID 158517517) has the molecular formula C97H84O27S9 and a molecular weight of 1970.32 g/mol. Its IUPAC name is 4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol.

Molecular Properties

Compound Name4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol
PubChem CID158517517
Molecular FormulaC97H84O27S9
Molecular Weight1970.32 g/mol
Exact Mass1968.27
IUPAC Name4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol
SMILESCC(C)(C)S(=O)(=O)c1cc(S(=O)(=O)C(C)(C)C)c2ccc(O)cc2c1.O=C(O)c1cc(S(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccccc2)c1.O=C(O)c1ccc(S(=O)(=O)c2ccccc2)cc1.O=C(O)c1ccc2cc(S(=O)(=O)c3ccccc3)ccc2c1.O=S(=O)(c1ccccc1)c1cc(O)cc(S(=O)(=O)c2ccccc2)c1.O=S(=O)(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C19H14O6S2.C18H14O5S2.C18H24O5S2.C17H12O4S.C13H10O4S.C12H10O3S/c20-19(21)14-11-17(26(22,23)15-7-3-1-4-8-15)13-18(12-14)27(24,25)16-9-5-2-6-10-16;19-14-11-17(24(20,21)15-7-3-1-4-8-15)13-18(12-14)25(22,23)16-9-5-2-6-10-16;1-17(2,3)24(20,21)14-10-12-9-13(19)7-8-15(12)16(11-14)25(22,23)18(4,5)6;18-17(19)14-7-6-13-11-16(9-8-12(13)10-14)22(20,21)15-4-2-1-3-5-15;14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11;13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-13H,(H,20,21);1-13,19H;7-11,19H,1-6H3;1-11H,(H,18,19);1-9H,(H,14,15);1-9,13H
InChIKeyHLUSTPNQZQNTRQ-UHFFFAOYSA-N
XLogP17.61
TPSA479.85 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001970.32
LogP ≤ 517.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol with MolForge

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Related Compounds

5,7-Bis(fluorosulfonyl)naphthalene-2-carboxylic acid;6-hydroxynaphthalene-1,3-disulfonyl fluoride;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol;3-methylsulfonyl-5-(trifluoromethylsulfonyl)benzoic acid;3-methylsulfonyl-5-(trifluoromethylsulfonyl)phenol
CID 157458787
3-[2-Hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]phenyl]sulfonylbenzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 58711233
3-[5-Hydroxy-2-[4-hydroxy-2-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]phenyl]sulfonylbenzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 58711234
7-hydroxy-2-[(1E,3E,5Z)-5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpenta-1,3-dienyl]-1,1-dioxobenzo[g][1]benzothiol-3-olate
CID 59042731
1-(1-Hydroxynaphthalen-2-yl)sulfonylnaphthalene-2-carboxylic acid
CID 70015499
3-[2-[2-(4,7-Disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-5-hydroxybenzoyl]naphthalene-1,6-disulfonic acid
CID 89107595
3-[5-[3-(4,7-Disulfonaphthalene-2-carbonyl)-4-hydroxyphenyl]sulfonyl-2-hydroxybenzoyl]naphthalene-1,6-disulfonic acid
CID 89107673
Ethane;3-hydroxy-7-hydroxysulfanylnaphthalene-2-carboxylic acid;3-hydroxy-7-hydroxysulfanyl-5-sulfonaphthalene-2-carboxylic acid
CID 142855008
[3-[2-[3-Cyclohexyl-5-(4-methoxycarbonylphenyl)-2-sulfophenyl]cyclohexyl]phenyl]-(3-hydroxyphenyl)-phenylsulfanium
CID 149139161
3,5-Bis(tert-butylsulfonyl)benzoic acid;5,7-bis(tert-butylsulfonyl)naphthalene-2-carboxylic acid;3,5-bis(tert-butylsulfonyl)phenol;4-tert-butylsulfonylbenzoic acid;6-tert-butylsulfonylnaphthalene-2-carboxylic acid;6-tert-butylsulfonylnaphthalen-2-ol;4-tert-butylsulfonylphenol
CID 157511511
4-(Benzenesulfinyloxy)benzoic acid;bis(1-butan-2-yl-4-methylbenzene);3,5-dimethylbenzenesulfonic acid;1,5-dimethylnaphthalene;methane;tetrakis(4-methylbenzenesulfonic acid);4-methylbenzoic acid;naphthalene-1-sulfonic acid
CID 157669829
8-[(5-Carboxynaphthalen-1-yl)methyl]-4-sulfonaphthalene-1-carboxylic acid;4-methyl-5-[(5-methylnaphthalen-1-yl)methyl]naphthalene-1-carboxylic acid;4-methyl-5-[(5-methylnaphthalen-1-yl)methyl]naphthalen-1-ol;[4-methyl-5-[(5-methylnaphthalen-1-yl)methyl]naphthalen-1-yl] hydrogen sulfate;5-[(5-sulfonaphthalen-1-yl)methyl]naphthalene-1,4-disulfonic acid;4-sulfooxy-5-[(5-sulfooxynaphthalen-1-yl)methyl]naphthalene-1-sulfonic acid;8-[[5-sulfo-4-[(4-sulfonaphthalen-1-yl)methyl]naphthalen-1-yl]methyl]-5-[[8-sulfo-4-[[8-sulfo-4-[(8-sulfonaphthalen-1-yl)methyl]naphthalen-1-yl]methyl]naphthalen-1-yl]methyl]naphthalene-1-sulfonic acid
CID 158424297

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol?
The IUPAC name of 4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol (CID 158517517) is 4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol.
What is the SMILES notation for 4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol?
The canonical SMILES for 4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol is CC(C)(C)S(=O)(=O)c1cc(S(=O)(=O)C(C)(C)C)c2ccc(O)cc2c1.O=C(O)c1cc(S(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccccc2)c1.O=C(O)c1ccc(S(=O)(=O)c2ccccc2)cc1.O=C(O)c1ccc2cc(S(=O)(=O)c3ccccc3)ccc2c1.O=S(=O)(c1ccccc1)c1cc(O)cc(S(=O)(=O)c2ccccc2)c1.O=S(=O)(c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of 4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol?
The InChIKey is HLUSTPNQZQNTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O6S2.C18H14O5S2.C18H24O5S2.C17H12O4S.C13H10O4S.C12H10O3S/c20-19(21)14-11-17(26(22,23)15-7-3-1-4-8-15)13-18(12-14)27(24,25)16-9-5-2-6-10-16;19-14-11-17(24(20,21)15-7-3-1-4-8-15)13-18(12-14)25(22,23)16-9-5-2-6-10-16;1-17(2,3)24(20,21)14-10-12-9-13(19)7-8-15(12)16(11-14)25(22,23)18(4,5)6;18-17(19)14-7-6-13-11-16(9-8-12(13)10-14)22(20,21)15-4-2-1-3-5-15;14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11;13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-13H,(H,20,21);1-13,19H;7-11,19H,1-6H3;1-11H,(H,18,19);1-9H,(H,14,15);1-9,13H.
What are the key properties of 4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol?
4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol has a molecular weight of 1970.32 g/mol, XLogP of 17.61, 19 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)benzoic acid;6-(benzenesulfonyl)naphthalene-2-carboxylic acid;4-(benzenesulfonyl)phenol;3,5-bis(benzenesulfonyl)benzoic acid;3,5-bis(benzenesulfonyl)phenol;5,7-bis(tert-butylsulfonyl)naphthalen-2-ol is sourced from PubChem (CID 158517517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).