3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid

C10H11ClFNO4S — CID 91063734

IUPAC3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid
SMILESCCN(c1c(C(=O)O)ccc(F)c1Cl)S(C)(=O)=O
InChIInChI=1S/C10H11ClFNO4S/c1-3-13(18(2,16)17)9-6(10(14)15)4-5-7(12)8(9)11/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyGSWXUVNOXXJYTM-UHFFFAOYSA-N
MW295.72 g/mol
LogP1.96
Rot. Bonds4

About 3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid

3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid (PubChem CID 91063734) has the molecular formula C10H11ClFNO4S and a molecular weight of 295.72 g/mol. Its IUPAC name is 3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid
PubChem CID91063734
Molecular FormulaC10H11ClFNO4S
Molecular Weight295.72 g/mol
Exact Mass295.01
IUPAC Name3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid
SMILESCCN(c1c(C(=O)O)ccc(F)c1Cl)S(C)(=O)=O
InChIInChI=1S/C10H11ClFNO4S/c1-3-13(18(2,16)17)9-6(10(14)15)4-5-7(12)8(9)11/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyGSWXUVNOXXJYTM-UHFFFAOYSA-N
XLogP1.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid?
The IUPAC name of 3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid (CID 91063734) is 3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid is CCN(c1c(C(=O)O)ccc(F)c1Cl)S(C)(=O)=O.
What is the InChIKey of 3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid?
The InChIKey is GSWXUVNOXXJYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO4S/c1-3-13(18(2,16)17)9-6(10(14)15)4-5-7(12)8(9)11/h4-5H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid?
3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid has a molecular weight of 295.72 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[ethyl(methylsulfonyl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 91063734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).