4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid

C11H11F2NO4S — CID 138453425

IUPAC4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(F)(F)C2)cc1
InChIInChI=1S/C11H11F2NO4S/c12-11(13)5-6-14(7-11)19(17,18)9-3-1-8(2-4-9)10(15)16/h1-4H,5-7H2,(H,15,16)
InChIKeySKCIJXFLLCSPRH-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.41
Rot. Bonds3

About 4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid

4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 138453425) has the molecular formula C11H11F2NO4S and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID138453425
Molecular FormulaC11H11F2NO4S
Molecular Weight291.27 g/mol
Exact Mass291.04
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC(F)(F)C2)cc1
InChIInChI=1S/C11H11F2NO4S/c12-11(13)5-6-14(7-11)19(17,18)9-3-1-8(2-4-9)10(15)16/h1-4H,5-7H2,(H,15,16)
InChIKeySKCIJXFLLCSPRH-UHFFFAOYSA-N
XLogP1.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid (CID 138453425) is 4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC(F)(F)C2)cc1.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is SKCIJXFLLCSPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4S/c12-11(13)5-6-14(7-11)19(17,18)9-3-1-8(2-4-9)10(15)16/h1-4H,5-7H2,(H,15,16).
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid?
4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 291.27 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 138453425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).