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

C62H39F11O33S11 — CID 162253967

IUPAC3,5-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
SMILESO=C(O)c1cc(S(=O)(=O)F)cc(S(=O)(=O)F)c1.O=C(O)c1ccc2c(S(=O)(=O)F)cc(S(=O)(=O)F)cc2c1.O=C(O)c1ccc2cc(S(=O)(=O)F)ccc2c1.O=C(O)c1ccc2cc(S(=O)(=O)F)ccc2c1.O=S(=O)(F)c1cc(O)cc(S(=O)(=O)F)c1.O=S(=O)(F)c1cc(S(=O)(=O)F)c2ccc(O)cc2c1.O=S(=O)(F)c1ccc(O)cc1
InChIInChI=1S/C11H6F2O6S2.2C11H7FO4S.C10H6F2O5S2.C7H4F2O6S2.C6H4F2O5S2.C6H5FO3S/c12-20(16,17)8-4-7-3-6(11(14)15)1-2-9(7)10(5-8)21(13,18)19;2*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;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/h1-5H,(H,14,15);2*1-6H,(H,13,14);1-5,13H;1-3H,(H,10,11);1-3,9H;1-4,8H
InChIKeyZYIWAFGBQQXLKX-UHFFFAOYSA-N
MW1873.68 g/mol
LogP10.57
Rot. Bonds15

About 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

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 (PubChem CID 162253967) has the molecular formula C62H39F11O33S11 and a molecular weight of 1873.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-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
PubChem CID162253967
Molecular FormulaC62H39F11O33S11
Molecular Weight1873.68 g/mol
Exact Mass1871.81
IUPAC Name3,5-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
SMILESO=C(O)c1cc(S(=O)(=O)F)cc(S(=O)(=O)F)c1.O=C(O)c1ccc2c(S(=O)(=O)F)cc(S(=O)(=O)F)cc2c1.O=C(O)c1ccc2cc(S(=O)(=O)F)ccc2c1.O=C(O)c1ccc2cc(S(=O)(=O)F)ccc2c1.O=S(=O)(F)c1cc(O)cc(S(=O)(=O)F)c1.O=S(=O)(F)c1cc(S(=O)(=O)F)c2ccc(O)cc2c1.O=S(=O)(F)c1ccc(O)cc1
InChIInChI=1S/C11H6F2O6S2.2C11H7FO4S.C10H6F2O5S2.C7H4F2O6S2.C6H4F2O5S2.C6H5FO3S/c12-20(16,17)8-4-7-3-6(11(14)15)1-2-9(7)10(5-8)21(13,18)19;2*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;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/h1-5H,(H,14,15);2*1-6H,(H,13,14);1-5,13H;1-3H,(H,10,11);1-3,9H;1-4,8H
InChIKeyZYIWAFGBQQXLKX-UHFFFAOYSA-N
XLogP10.57
TPSA585.43 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds15
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001873.68
LogP ≤ 510.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Analyze 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 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
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
2,4-Disulfonaphthalene-1-carboxylic acid;4-hydroxynaphthalene-1,3-disulfonic acid
CID 157901004
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cc(S(=O)(=O)F)cc(S(=O)(=O)F)c1.O=C(O)c1ccc2c(S(=O)(=O)F)cc(S(=O)(=O)F)cc2c1.O=C(O)c1ccc2cc(S(=O)(=O)F)ccc2c1.O=C(O)c1ccc2cc(S(=O)(=O)F)ccc2c1.O=S(=O)(F)c1cc(O)cc(S(=O)(=O)F)c1.O=S(=O)(F)c1cc(S(=O)(=O)F)c2ccc(O)cc2c1.O=S(=O)(F)c1ccc(O)cc1.
What is the InChIKey of 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?
The InChIKey is ZYIWAFGBQQXLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2O6S2.2C11H7FO4S.C10H6F2O5S2.C7H4F2O6S2.C6H4F2O5S2.C6H5FO3S/c12-20(16,17)8-4-7-3-6(11(14)15)1-2-9(7)10(5-8)21(13,18)19;2*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;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/h1-5H,(H,14,15);2*1-6H,(H,13,14);1-5,13H;1-3H,(H,10,11);1-3,9H;1-4,8H.
What are the key properties of 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?
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 has a molecular weight of 1873.68 g/mol, XLogP of 10.57, 15 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162253967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).