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

C77H62F10O37S12 — CID 157458787

IUPAC5,7-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
SMILESCS(=O)(=O)c1cc(C(=O)O)cc(S(=O)(=O)C(F)(F)F)c1.CS(=O)(=O)c1cc(O)cc(S(=O)(=O)C(F)(F)F)c1.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.O=C(O)c1ccc2c(S(=O)(=O)F)cc(S(=O)(=O)F)cc2c1.O=S(=O)(F)c1cc(S(=O)(=O)F)c2ccc(O)cc2c1
InChIInChI=1S/2C12H10O4S.C11H6F2O6S2.C10H6F2O5S2.C9H7F3O6S2.C8H7F3O5S2.C8H8O4S.C7H8O3S/c2*1-17(15,16)11-5-4-8-6-10(12(13)14)3-2-9(8)7-11;12-20(16,17)8-4-7-3-6(11(14)15)1-2-9(7)10(5-8)21(13,18)19;11-18(14,15)8-4-6-3-7(13)1-2-9(6)10(5-8)19(12,16)17;1-19(15,16)6-2-5(8(13)14)3-7(4-6)20(17,18)9(10,11)12;1-17(13,14)6-2-5(12)3-7(4-6)18(15,16)8(9,10)11;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/h2*2-7H,1H3,(H,13,14);1-5H,(H,14,15);1-5,13H;2-4H,1H3,(H,13,14);2-4,12H,1H3;2-5H,1H3,(H,9,10);2-5,8H,1H3
InChIKeyBTRGHCIQGGDESP-UHFFFAOYSA-N
MW2154.09 g/mol
LogP11.35
Rot. Bonds17

About 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

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 (PubChem CID 157458787) has the molecular formula C77H62F10O37S12 and a molecular weight of 2154.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,7-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
PubChem CID157458787
Molecular FormulaC77H62F10O37S12
Molecular Weight2154.09 g/mol
Exact Mass2151.95
IUPAC Name5,7-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
SMILESCS(=O)(=O)c1cc(C(=O)O)cc(S(=O)(=O)C(F)(F)F)c1.CS(=O)(=O)c1cc(O)cc(S(=O)(=O)C(F)(F)F)c1.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.O=C(O)c1ccc2c(S(=O)(=O)F)cc(S(=O)(=O)F)cc2c1.O=S(=O)(F)c1cc(S(=O)(=O)F)c2ccc(O)cc2c1
InChIInChI=1S/2C12H10O4S.C11H6F2O6S2.C10H6F2O5S2.C9H7F3O6S2.C8H7F3O5S2.C8H8O4S.C7H8O3S/c2*1-17(15,16)11-5-4-8-6-10(12(13)14)3-2-9(8)7-11;12-20(16,17)8-4-7-3-6(11(14)15)1-2-9(7)10(5-8)21(13,18)19;11-18(14,15)8-4-6-3-7(13)1-2-9(6)10(5-8)19(12,16)17;1-19(15,16)6-2-5(8(13)14)3-7(4-6)20(17,18)9(10,11)12;1-17(13,14)6-2-5(12)3-7(4-6)18(15,16)8(9,10)11;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/h2*2-7H,1H3,(H,13,14);1-5H,(H,14,15);1-5,13H;2-4H,1H3,(H,13,14);2-4,12H,1H3;2-5H,1H3,(H,9,10);2-5,8H,1H3
InChIKeyBTRGHCIQGGDESP-UHFFFAOYSA-N
XLogP11.35
TPSA656.87 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds17
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002154.09
LogP ≤ 511.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze 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 with MolForge

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Related Compounds

2-[[4-(4-Fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
CID 157790976
3-[5-[1,1,1,3,3,3-Hexafluoro-2-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]phenyl]propan-2-yl]-2-hydroxybenzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;3-[2-hydroxy-5-[4-hydroxy-3-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]benzoyl]benzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;3-[5-hydroxy-2-[4-hydroxy-2-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]phenyl]sulfonylbenzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 159042131
2-[[4-(4-Fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
CID 159288746
2-(Naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
CID 160848862
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-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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)c1cc(C(=O)O)cc(S(=O)(=O)C(F)(F)F)c1.CS(=O)(=O)c1cc(O)cc(S(=O)(=O)C(F)(F)F)c1.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.O=C(O)c1ccc2c(S(=O)(=O)F)cc(S(=O)(=O)F)cc2c1.O=S(=O)(F)c1cc(S(=O)(=O)F)c2ccc(O)cc2c1.
What is the InChIKey of 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?
The InChIKey is BTRGHCIQGGDESP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10O4S.C11H6F2O6S2.C10H6F2O5S2.C9H7F3O6S2.C8H7F3O5S2.C8H8O4S.C7H8O3S/c2*1-17(15,16)11-5-4-8-6-10(12(13)14)3-2-9(8)7-11;12-20(16,17)8-4-7-3-6(11(14)15)1-2-9(7)10(5-8)21(13,18)19;11-18(14,15)8-4-6-3-7(13)1-2-9(6)10(5-8)19(12,16)17;1-19(15,16)6-2-5(8(13)14)3-7(4-6)20(17,18)9(10,11)12;1-17(13,14)6-2-5(12)3-7(4-6)18(15,16)8(9,10)11;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/h2*2-7H,1H3,(H,13,14);1-5H,(H,14,15);1-5,13H;2-4H,1H3,(H,13,14);2-4,12H,1H3;2-5H,1H3,(H,9,10);2-5,8H,1H3.
What are the key properties of 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?
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 has a molecular weight of 2154.09 g/mol, XLogP of 11.35, 17 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157458787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).