3-chloro-4-(ethylsulfinylamino)benzoic acid

C9H10ClNO3S — CID 127020272

IUPAC3-chloro-4-(ethylsulfinylamino)benzoic acid
SMILESCCS(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C9H10ClNO3S/c1-2-15(14)11-8-4-3-6(9(12)13)5-7(8)10/h3-5,11H,2H2,1H3,(H,12,13)
InChIKeyLZPWHNJHVZHFSH-UHFFFAOYSA-N
MW247.70 g/mol
LogP2.13
Rot. Bonds4

About 3-chloro-4-(ethylsulfinylamino)benzoic acid

3-chloro-4-(ethylsulfinylamino)benzoic acid (PubChem CID 127020272) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is 3-chloro-4-(ethylsulfinylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(ethylsulfinylamino)benzoic acid
PubChem CID127020272
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Name3-chloro-4-(ethylsulfinylamino)benzoic acid
SMILESCCS(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C9H10ClNO3S/c1-2-15(14)11-8-4-3-6(9(12)13)5-7(8)10/h3-5,11H,2H2,1H3,(H,12,13)
InChIKeyLZPWHNJHVZHFSH-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
3-chloro-4-(propylamino)benzoic acid
CID 63089109
3-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzoic acid
CID 107866980
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359
3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
CID 63088614
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457
4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid
CID 65228370
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
3-chloro-4-[2-(ethylsulfamoyl)ethylamino]benzoic acid
CID 106342805
4-butyl-3-chlorobenzoic acid
CID 90111981
3-chloro-4-(ethylaminomethyl)benzoic acid
CID 117219883
3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64642114

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(ethylsulfinylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(ethylsulfinylamino)benzoic acid (CID 127020272) is 3-chloro-4-(ethylsulfinylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(ethylsulfinylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(ethylsulfinylamino)benzoic acid is CCS(=O)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(ethylsulfinylamino)benzoic acid?
The InChIKey is LZPWHNJHVZHFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S/c1-2-15(14)11-8-4-3-6(9(12)13)5-7(8)10/h3-5,11H,2H2,1H3,(H,12,13).
What are the key properties of 3-chloro-4-(ethylsulfinylamino)benzoic acid?
3-chloro-4-(ethylsulfinylamino)benzoic acid has a molecular weight of 247.70 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(ethylsulfinylamino)benzoic acid is sourced from PubChem (CID 127020272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).