3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid

C13H8F3NO3S — CID 90946151

IUPAC3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NS(=O)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C13H8F3NO3S/c14-8-4-9(15)6-10(5-8)21(20)17-12-3-7(13(18)19)1-2-11(12)16/h1-6,17H,(H,18,19)
InChIKeyXSENCKKEBNCEMF-UHFFFAOYSA-N
MW315.27 g/mol
LogP2.94
Rot. Bonds4

About 3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid

3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid (PubChem CID 90946151) has the molecular formula C13H8F3NO3S and a molecular weight of 315.27 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid
PubChem CID90946151
Molecular FormulaC13H8F3NO3S
Molecular Weight315.27 g/mol
Exact Mass315.02
IUPAC Name3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NS(=O)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C13H8F3NO3S/c14-8-4-9(15)6-10(5-8)21(20)17-12-3-7(13(18)19)1-2-11(12)16/h1-6,17H,(H,18,19)
InChIKeyXSENCKKEBNCEMF-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid (CID 90946151) is 3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(NS(=O)c2cc(F)cc(F)c2)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid?
The InChIKey is XSENCKKEBNCEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO3S/c14-8-4-9(15)6-10(5-8)21(20)17-12-3-7(13(18)19)1-2-11(12)16/h1-6,17H,(H,18,19).
What are the key properties of 3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid?
3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid has a molecular weight of 315.27 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)sulfinylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 90946151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).