5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid

C11H11ClFNO6S — CID 107216000

IUPAC5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)c1F
InChIInChI=1S/C11H11ClFNO6S/c12-5-1-6(11(17)18)10(13)9(2-5)21(19,20)14-3-7(15)8(16)4-14/h1-2,7-8,15-16H,3-4H2,(H,17,18)/t7-,8+
InChIKeyUUNAOESMJZIYLP-OCAPTIKFSA-N
MW339.73 g/mol
LogP-0.10
Rot. Bonds3

About 5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid

5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid (PubChem CID 107216000) has the molecular formula C11H11ClFNO6S and a molecular weight of 339.73 g/mol. Its IUPAC name is 5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
PubChem CID107216000
Molecular FormulaC11H11ClFNO6S
Molecular Weight339.73 g/mol
Exact Mass339.00
IUPAC Name5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)c1F
InChIInChI=1S/C11H11ClFNO6S/c12-5-1-6(11(17)18)10(13)9(2-5)21(19,20)14-3-7(15)8(16)4-14/h1-2,7-8,15-16H,3-4H2,(H,17,18)/t7-,8+
InChIKeyUUNAOESMJZIYLP-OCAPTIKFSA-N
XLogP-0.10
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-fluoro-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215060
5-bromo-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 107215986
5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
CID 107215635
(3S,4R)-1-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79410117
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
(3R,4S)-1-(5-amino-3-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 107213219
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 106668302
3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43514529
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120
5-chloro-2-fluoro-3-(4-methylcyclohexyl)sulfonylbenzoic acid
CID 64748338
1-(2,5-dichlorophenyl)sulfonylpyrrolidine-3,4-diol
CID 106672458
3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43419773

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid (CID 107216000) is 5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid is O=C(O)c1cc(Cl)cc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)C2)c1F.
What is the InChIKey of 5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
The InChIKey is UUNAOESMJZIYLP-OCAPTIKFSA-N. The full InChI is InChI=1S/C11H11ClFNO6S/c12-5-1-6(11(17)18)10(13)9(2-5)21(19,20)14-3-7(15)8(16)4-14/h1-2,7-8,15-16H,3-4H2,(H,17,18)/t7-,8+.
What are the key properties of 5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid?
5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid has a molecular weight of 339.73 g/mol, XLogP of -0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 107216000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).