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

C58H38Cl2F8O31S10 — CID 159634256

IUPAC3,5-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
SMILESO=C(O)c1cc(S(=O)(=O)F)cc(S(=O)(=O)F)c1.O=C(O)c1ccc(S(=O)(=O)F)cc1.O=C(O)c1ccc2cc(S(=O)(=O)F)ccc2c1.O=C(O)c1ccc2cc(S(=O)(=O)F)ccc2c1.O=S(=O)(Cl)c1cc(S(=O)(=O)Cl)c2ccc(O)cc2c1.O=S(=O)(F)c1cc(O)cc(S(=O)(=O)F)c1.O=S(=O)(F)c1ccc(O)cc1
InChIInChI=1S/2C11H7FO4S.C10H6Cl2O5S2.C7H4F2O6S2.C7H5FO4S.C6H4F2O5S2.C6H5FO3S/c2*12-17(15,16)10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;11-18(14,15)8-4-6-3-7(13)1-2-9(6)10(5-8)19(12,16)17;8-16(12,13)5-1-4(7(10)11)2-6(3-5)17(9,14)15;8-13(11,12)6-3-1-5(2-4-6)7(9)10;7-14(10,11)5-1-4(9)2-6(3-5)15(8,12)13;7-11(9,10)6-3-1-5(8)2-4-6/h2*1-6H,(H,13,14);1-5,13H;1-3H,(H,10,11);1-4H,(H,9,10);1-3,9H;1-4,8H
InChIKeyMPNOAOVWDZSNJP-UHFFFAOYSA-N
MW1774.47 g/mol
LogP10.30
Rot. Bonds14

About 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

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 (PubChem CID 159634256) has the molecular formula C58H38Cl2F8O31S10 and a molecular weight of 1774.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-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
PubChem CID159634256
Molecular FormulaC58H38Cl2F8O31S10
Molecular Weight1774.47 g/mol
Exact Mass1771.79
IUPAC Name3,5-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
SMILESO=C(O)c1cc(S(=O)(=O)F)cc(S(=O)(=O)F)c1.O=C(O)c1ccc(S(=O)(=O)F)cc1.O=C(O)c1ccc2cc(S(=O)(=O)F)ccc2c1.O=C(O)c1ccc2cc(S(=O)(=O)F)ccc2c1.O=S(=O)(Cl)c1cc(S(=O)(=O)Cl)c2ccc(O)cc2c1.O=S(=O)(F)c1cc(O)cc(S(=O)(=O)F)c1.O=S(=O)(F)c1ccc(O)cc1
InChIInChI=1S/2C11H7FO4S.C10H6Cl2O5S2.C7H4F2O6S2.C7H5FO4S.C6H4F2O5S2.C6H5FO3S/c2*12-17(15,16)10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;11-18(14,15)8-4-6-3-7(13)1-2-9(6)10(5-8)19(12,16)17;8-16(12,13)5-1-4(7(10)11)2-6(3-5)17(9,14)15;8-13(11,12)6-3-1-5(2-4-6)7(9)10;7-14(10,11)5-1-4(9)2-6(3-5)15(8,12)13;7-11(9,10)6-3-1-5(8)2-4-6/h2*1-6H,(H,13,14);1-5,13H;1-3H,(H,10,11);1-4H,(H,9,10);1-3,9H;1-4,8H
InChIKeyMPNOAOVWDZSNJP-UHFFFAOYSA-N
XLogP10.30
TPSA551.29 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001774.47
LogP ≤ 510.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze 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 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-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
6,7-Dihydroxynaphthalene-2-sulfonic acid;ethane;4-hydroxybenzenesulfonic acid;7-hydroxynaphthalene-2-sulfonic acid;8-hydroxynaphthalene-1-sulfonic acid;naphthalene-1,7-diol;pentakis(4-propan-2-ylbenzoic acid);sulfur trioxide
CID 160074982
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
3,5-Bis(chlorosulfonyl)benzoic acid;5,7-bis(chlorosulfonyl)naphthalene-2-carboxylic acid;4-chlorosulfonylbenzoic acid;bis(6-chlorosulfonylnaphthalene-2-carboxylic acid);5-hydroxybenzene-1,3-disulfonyl chloride;4-hydroxybenzenesulfonyl chloride
CID 161366206
3,5-Bis(ethylsulfonyl)benzoic acid;5,7-bis(ethylsulfonyl)naphthalene-2-carboxylic acid;5,7-bis(ethylsulfonyl)naphthalen-2-ol;3,5-bis(ethylsulfonyl)phenol;4-ethylsulfonylbenzoic acid;bis(6-ethylsulfonylnaphthalene-2-carboxylic acid);4-ethylsulfonylphenol
CID 162233337
3,5-Bis(fluorosulfonyl)benzoic acid;5,7-bis(fluorosulfonyl)naphthalene-2-carboxylic acid;bis(6-fluorosulfonylnaphthalene-2-carboxylic acid);5-hydroxybenzene-1,3-disulfonyl fluoride;4-hydroxybenzenesulfonyl fluoride;6-hydroxynaphthalene-1,3-disulfonyl fluoride
CID 162253967
8,30-Dihydroxy-15,19-disulfoundecacyclo[21.11.1.16,10.02,21.03,18.04,33.05,16.07,32.027,35.029,34.014,36]hexatriaconta-1(35),2,4,6,8,10,12,14(36),15,17,19,21,23,25,27,29,31,33-octadecaene-11,20-dicarboxylic acid
CID 164782519

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cc(S(=O)(=O)F)cc(S(=O)(=O)F)c1.O=C(O)c1ccc(S(=O)(=O)F)cc1.O=C(O)c1ccc2cc(S(=O)(=O)F)ccc2c1.O=C(O)c1ccc2cc(S(=O)(=O)F)ccc2c1.O=S(=O)(Cl)c1cc(S(=O)(=O)Cl)c2ccc(O)cc2c1.O=S(=O)(F)c1cc(O)cc(S(=O)(=O)F)c1.O=S(=O)(F)c1ccc(O)cc1.
What is the InChIKey of 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?
The InChIKey is MPNOAOVWDZSNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H7FO4S.C10H6Cl2O5S2.C7H4F2O6S2.C7H5FO4S.C6H4F2O5S2.C6H5FO3S/c2*12-17(15,16)10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;11-18(14,15)8-4-6-3-7(13)1-2-9(6)10(5-8)19(12,16)17;8-16(12,13)5-1-4(7(10)11)2-6(3-5)17(9,14)15;8-13(11,12)6-3-1-5(2-4-6)7(9)10;7-14(10,11)5-1-4(9)2-6(3-5)15(8,12)13;7-11(9,10)6-3-1-5(8)2-4-6/h2*1-6H,(H,13,14);1-5,13H;1-3H,(H,10,11);1-4H,(H,9,10);1-3,9H;1-4,8H.
What are the key properties of 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?
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 has a molecular weight of 1774.47 g/mol, XLogP of 10.30, 14 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159634256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).