2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid

C15H12FNO3S — CID 704794

IUPAC2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)Nc1ccccc1F
InChIInChI=1S/C15H12FNO3S/c16-11-6-2-3-7-12(11)17-14(18)9-21-13-8-4-1-5-10(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKeyXOTPQGNCZGARQA-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.25
Rot. Bonds5

About 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 704794) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID704794
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)Nc1ccccc1F
InChIInChI=1S/C15H12FNO3S/c16-11-6-2-3-7-12(11)17-14(18)9-21-13-8-4-1-5-10(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKeyXOTPQGNCZGARQA-UHFFFAOYSA-N
XLogP3.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid (CID 704794) is 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)Nc1ccccc1F.
What is the InChIKey of 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is XOTPQGNCZGARQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c16-11-6-2-3-7-12(11)17-14(18)9-21-13-8-4-1-5-10(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 305.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 704794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).