2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid

C12H11F2NO3S — CID 168672081

IUPAC2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC(CS)CC2=O)c(F)c1F
InChIInChI=1S/C12H11F2NO3S/c13-10-7(12(17)18)1-2-8(11(10)14)15-4-6(5-19)3-9(15)16/h1-2,6,19H,3-5H2,(H,17,18)
InChIKeyPMQFAXSABAHFJC-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.95
Rot. Bonds3

About 2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid

2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 168672081) has the molecular formula C12H11F2NO3S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID168672081
Molecular FormulaC12H11F2NO3S
Molecular Weight287.29 g/mol
Exact Mass287.04
IUPAC Name2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC(CS)CC2=O)c(F)c1F
InChIInChI=1S/C12H11F2NO3S/c13-10-7(12(17)18)1-2-8(11(10)14)15-4-6(5-19)3-9(15)16/h1-2,6,19H,3-5H2,(H,17,18)
InChIKeyPMQFAXSABAHFJC-UHFFFAOYSA-N
XLogP1.95
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671710
4-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671435
4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,3-difluorobenzoic acid
CID 168698325
2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671487
4-(methylamino)-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168669985
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid
CID 168504322
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid
CID 168660568
1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671674
1-(3-fluoro-4-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671786
1-(4-bromo-2-hydroxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671653
1-(5-fluoro-2-iodophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671432
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid (CID 168672081) is 2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CC(CS)CC2=O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is PMQFAXSABAHFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3S/c13-10-7(12(17)18)1-2-8(11(10)14)15-4-6(5-19)3-9(15)16/h1-2,6,19H,3-5H2,(H,17,18).
What are the key properties of 2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 287.29 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168672081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).