3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol

C81H80O37S12 — CID 161206045

IUPAC3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol
SMILESCS(=O)(=O)c1cc(C(=O)O)cc(S(C)(=O)=O)c1.CS(=O)(=O)c1cc(O)cc(S(C)(=O)=O)c1.CS(=O)(=O)c1cc(S(C)(=O)=O)c2ccc(C(=O)O)cc2c1.CS(=O)(=O)c1cc(S(C)(=O)=O)c2ccc(O)cc2c1.CS(=O)(=O)c1ccc(C(=O)O)cc1.CS(=O)(=O)c1ccc(O)cc1.CS(=O)(=O)c1ccc2cc(C(=O)O)ccc2c1.CS(=O)(=O)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C13H12O6S2.C12H12O5S2.2C12H10O4S.C9H10O6S2.C8H10O5S2.C8H8O4S.C7H8O3S/c1-20(16,17)10-6-9-5-8(13(14)15)3-4-11(9)12(7-10)21(2,18)19;1-18(14,15)10-6-8-5-9(13)3-4-11(8)12(7-10)19(2,16)17;2*1-17(15,16)11-5-4-8-6-10(12(13)14)3-2-9(8)7-11;1-16(12,13)7-3-6(9(10)11)4-8(5-7)17(2,14)15;1-14(10,11)7-3-6(9)4-8(5-7)15(2,12)13;1-13(11,12)7-4-2-6(3-5-7)8(9)10;1-11(9,10)7-4-2-6(8)3-5-7/h3-7H,1-2H3,(H,14,15);3-7,13H,1-2H3;2*2-7H,1H3,(H,13,14);3-5H,1-2H3,(H,10,11);3-5,9H,1-2H3;2-5H,1H3,(H,9,10);2-5,8H,1H3
InChIKeyUVPLUSJRLIJBMV-UHFFFAOYSA-N
MW2030.30 g/mol
LogP8.56
Rot. Bonds17

About 3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol

3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol (PubChem CID 161206045) has the molecular formula C81H80O37S12 and a molecular weight of 2030.30 g/mol. Its IUPAC name is 3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol.

Molecular Properties

Compound Name3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol
PubChem CID161206045
Molecular FormulaC81H80O37S12
Molecular Weight2030.30 g/mol
Exact Mass2028.10
IUPAC Name3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol
SMILESCS(=O)(=O)c1cc(C(=O)O)cc(S(C)(=O)=O)c1.CS(=O)(=O)c1cc(O)cc(S(C)(=O)=O)c1.CS(=O)(=O)c1cc(S(C)(=O)=O)c2ccc(C(=O)O)cc2c1.CS(=O)(=O)c1cc(S(C)(=O)=O)c2ccc(O)cc2c1.CS(=O)(=O)c1ccc(C(=O)O)cc1.CS(=O)(=O)c1ccc(O)cc1.CS(=O)(=O)c1ccc2cc(C(=O)O)ccc2c1.CS(=O)(=O)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C13H12O6S2.C12H12O5S2.2C12H10O4S.C9H10O6S2.C8H10O5S2.C8H8O4S.C7H8O3S/c1-20(16,17)10-6-9-5-8(13(14)15)3-4-11(9)12(7-10)21(2,18)19;1-18(14,15)10-6-8-5-9(13)3-4-11(8)12(7-10)19(2,16)17;2*1-17(15,16)11-5-4-8-6-10(12(13)14)3-2-9(8)7-11;1-16(12,13)7-3-6(9(10)11)4-8(5-7)17(2,14)15;1-14(10,11)7-3-6(9)4-8(5-7)15(2,12)13;1-13(11,12)7-4-2-6(3-5-7)8(9)10;1-11(9,10)7-4-2-6(8)3-5-7/h3-7H,1-2H3,(H,14,15);3-7,13H,1-2H3;2*2-7H,1H3,(H,13,14);3-5H,1-2H3,(H,10,11);3-5,9H,1-2H3;2-5H,1H3,(H,9,10);2-5,8H,1H3
InChIKeyUVPLUSJRLIJBMV-UHFFFAOYSA-N
XLogP8.56
TPSA656.87 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds17
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002030.30
LogP ≤ 58.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze 3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol 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-[5-Hydroxy-2-[4-hydroxy-2-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]phenyl]sulfonylbenzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 58711234
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
3,5-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
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
3,5-Disulfobenzoic acid;5,7-disulfonaphthalene-2-carboxylic acid;4-fluorosulfonylbenzoic acid;5-hydroxybenzene-1,3-disulfonic acid;6-hydroxynaphthalene-1,3-disulfonic acid;bis(6-sulfonaphthalene-2-carboxylic acid)
CID 158687651
3,5-Bis(fluorosulfonyl)benzoic acid;4-fluorosulfonylbenzoic acid;bis(6-fluorosulfonylnaphthalene-2-carboxylic acid);5-hydroxybenzene-1,3-disulfonyl fluoride;4-hydroxybenzenesulfonyl fluoride;6-hydroxynaphthalene-1,3-disulfonyl chloride
CID 159634256
Bis[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]methanone;1-[[2-hydroxy-5-[4-hydroxy-3,5-bis[(2-hydroxynaphthalen-1-yl)methyl]phenyl]sulfonyl-3-[(2-hydroxynaphthalen-1-yl)methyl]phenyl]methyl]naphthalen-2-ol;4-[4-hydroxy-3-[(4-hydroxy-2-methylphenyl)methyl]-5-[(4-hydroxyphenyl)methyl]phenyl]-2,6-bis[(4-hydroxyphenyl)methyl]phenol
CID 159716741

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol?
The IUPAC name of 3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol (CID 161206045) is 3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol.
What is the SMILES notation for 3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol?
The canonical SMILES for 3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol is CS(=O)(=O)c1cc(C(=O)O)cc(S(C)(=O)=O)c1.CS(=O)(=O)c1cc(O)cc(S(C)(=O)=O)c1.CS(=O)(=O)c1cc(S(C)(=O)=O)c2ccc(C(=O)O)cc2c1.CS(=O)(=O)c1cc(S(C)(=O)=O)c2ccc(O)cc2c1.CS(=O)(=O)c1ccc(C(=O)O)cc1.CS(=O)(=O)c1ccc(O)cc1.CS(=O)(=O)c1ccc2cc(C(=O)O)ccc2c1.CS(=O)(=O)c1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of 3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol?
The InChIKey is UVPLUSJRLIJBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6S2.C12H12O5S2.2C12H10O4S.C9H10O6S2.C8H10O5S2.C8H8O4S.C7H8O3S/c1-20(16,17)10-6-9-5-8(13(14)15)3-4-11(9)12(7-10)21(2,18)19;1-18(14,15)10-6-8-5-9(13)3-4-11(8)12(7-10)19(2,16)17;2*1-17(15,16)11-5-4-8-6-10(12(13)14)3-2-9(8)7-11;1-16(12,13)7-3-6(9(10)11)4-8(5-7)17(2,14)15;1-14(10,11)7-3-6(9)4-8(5-7)15(2,12)13;1-13(11,12)7-4-2-6(3-5-7)8(9)10;1-11(9,10)7-4-2-6(8)3-5-7/h3-7H,1-2H3,(H,14,15);3-7,13H,1-2H3;2*2-7H,1H3,(H,13,14);3-5H,1-2H3,(H,10,11);3-5,9H,1-2H3;2-5H,1H3,(H,9,10);2-5,8H,1H3.
What are the key properties of 3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol?
3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol has a molecular weight of 2030.30 g/mol, XLogP of 8.56, 17 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(methylsulfonyl)benzoic acid;5,7-bis(methylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(methylsulfonyl)naphthalen-2-ol;3,5-bis(methylsulfonyl)phenol;4-methylsulfonylbenzoic acid;bis(6-methylsulfonylnaphthalene-2-carboxylic acid);4-methylsulfonylphenol is sourced from PubChem (CID 161206045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).