2-(ethylsulfinylamino)-4-fluorobenzoic acid

C9H10FNO3S — CID 131165546

IUPAC2-(ethylsulfinylamino)-4-fluorobenzoic acid
SMILESCCS(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C9H10FNO3S/c1-2-15(14)11-8-5-6(10)3-4-7(8)9(12)13/h3-5,11H,2H2,1H3,(H,12,13)
InChIKeyPKFVXTIJVMYGLQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.62
Rot. Bonds4

About 2-(ethylsulfinylamino)-4-fluorobenzoic acid

2-(ethylsulfinylamino)-4-fluorobenzoic acid (PubChem CID 131165546) has the molecular formula C9H10FNO3S and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(ethylsulfinylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(ethylsulfinylamino)-4-fluorobenzoic acid
PubChem CID131165546
Molecular FormulaC9H10FNO3S
Molecular Weight231.25 g/mol
Exact Mass231.04
IUPAC Name2-(ethylsulfinylamino)-4-fluorobenzoic acid
SMILESCCS(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C9H10FNO3S/c1-2-15(14)11-8-5-6(10)3-4-7(8)9(12)13/h3-5,11H,2H2,1H3,(H,12,13)
InChIKeyPKFVXTIJVMYGLQ-UHFFFAOYSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfinylamino)-4-fluorobenzoic acid?
The IUPAC name of 2-(ethylsulfinylamino)-4-fluorobenzoic acid (CID 131165546) is 2-(ethylsulfinylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(ethylsulfinylamino)-4-fluorobenzoic acid?
The canonical SMILES for 2-(ethylsulfinylamino)-4-fluorobenzoic acid is CCS(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-(ethylsulfinylamino)-4-fluorobenzoic acid?
The InChIKey is PKFVXTIJVMYGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO3S/c1-2-15(14)11-8-5-6(10)3-4-7(8)9(12)13/h3-5,11H,2H2,1H3,(H,12,13).
What are the key properties of 2-(ethylsulfinylamino)-4-fluorobenzoic acid?
2-(ethylsulfinylamino)-4-fluorobenzoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfinylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 131165546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).