(5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid

C11H10FNO4S — CID 122455974

IUPAC(5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid
SMILESO=C(O)[C@@]1(S(=O)(=O)c2ccc(F)cc2)C=CCN1
InChIInChI=1S/C11H10FNO4S/c12-8-2-4-9(5-3-8)18(16,17)11(10(14)15)6-1-7-13-11/h1-6,13H,7H2,(H,14,15)/t11-/m0/s1
InChIKeyUUYSGKQSPMAWRD-NSHDSACASA-N
MW271.27 g/mol
LogP0.54
Rot. Bonds3

About (5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid

(5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid (PubChem CID 122455974) has the molecular formula C11H10FNO4S and a molecular weight of 271.27 g/mol. Its IUPAC name is (5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid
PubChem CID122455974
Molecular FormulaC11H10FNO4S
Molecular Weight271.27 g/mol
Exact Mass271.03
IUPAC Name(5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid
SMILESO=C(O)[C@@]1(S(=O)(=O)c2ccc(F)cc2)C=CCN1
InChIInChI=1S/C11H10FNO4S/c12-8-2-4-9(5-3-8)18(16,17)11(10(14)15)6-1-7-13-11/h1-6,13H,7H2,(H,14,15)/t11-/m0/s1
InChIKeyUUYSGKQSPMAWRD-NSHDSACASA-N
XLogP0.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 43519379
1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid
CID 43519383
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CID 70218691
1-(4-fluorophenyl)sulfonylcyclobutan-1-amine
CID 174823829
4-(4-fluorobenzoyl)benzenesulfonic acid
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(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 118019607
4-fluorobenzenesulfonic acid;hydrochloride
CID 87503782
N-(4-fluorophenyl)sulfonyl-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 167917231
1-(4-fluorophenyl)cyclopent-3-ene-1-carboxylic acid
CID 65353547
(2R)-2-(4-fluorophenyl)sulfonylpropanoic acid
CID 28753557
(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
CID 28753239
1-fluoro-2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 131128796

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid?
The IUPAC name of (5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid (CID 122455974) is (5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid.
What is the SMILES notation for (5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid?
The canonical SMILES for (5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid is O=C(O)[C@@]1(S(=O)(=O)c2ccc(F)cc2)C=CCN1.
What is the InChIKey of (5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid?
The InChIKey is UUYSGKQSPMAWRD-NSHDSACASA-N. The full InChI is InChI=1S/C11H10FNO4S/c12-8-2-4-9(5-3-8)18(16,17)11(10(14)15)6-1-7-13-11/h1-6,13H,7H2,(H,14,15)/t11-/m0/s1.
What are the key properties of (5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid?
(5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-fluorophenyl)sulfonyl-1,2-dihydropyrrole-5-carboxylic acid is sourced from PubChem (CID 122455974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).