4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid

C15H12FNO3S — CID 126719210

IUPAC4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid
SMILESCNC(=O)c1cccc(F)c1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H12FNO3S/c1-17-14(18)11-3-2-4-12(16)13(11)21-10-7-5-9(6-8-10)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyRFBDWZMUBGERJZ-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.03
Rot. Bonds4

About 4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid

4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid (PubChem CID 126719210) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid
PubChem CID126719210
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid
SMILESCNC(=O)c1cccc(F)c1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H12FNO3S/c1-17-14(18)11-3-2-4-12(16)13(11)21-10-7-5-9(6-8-10)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyRFBDWZMUBGERJZ-UHFFFAOYSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid?
The IUPAC name of 4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid (CID 126719210) is 4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid is CNC(=O)c1cccc(F)c1Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid?
The InChIKey is RFBDWZMUBGERJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c1-17-14(18)11-3-2-4-12(16)13(11)21-10-7-5-9(6-8-10)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid?
4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid has a molecular weight of 305.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-6-(methylcarbamoyl)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 126719210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).