2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid

C9H9ClFNO4S — CID 65443416

IUPAC2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid
SMILESNC(CS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C9H9ClFNO4S/c10-6-3-5(1-2-7(6)11)17(15,16)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKeyMHSMKFHFOSSACK-UHFFFAOYSA-N
MW281.69 g/mol
LogP0.66
Rot. Bonds4

About 2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid

2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid (PubChem CID 65443416) has the molecular formula C9H9ClFNO4S and a molecular weight of 281.69 g/mol. Its IUPAC name is 2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid
PubChem CID65443416
Molecular FormulaC9H9ClFNO4S
Molecular Weight281.69 g/mol
Exact Mass280.99
IUPAC Name2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid
SMILESNC(CS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C9H9ClFNO4S/c10-6-3-5(1-2-7(6)11)17(15,16)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)
InChIKeyMHSMKFHFOSSACK-UHFFFAOYSA-N
XLogP0.66
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonylbutan-2-amine
CID 64673553
2-(3-chloro-4-fluorophenyl)sulfonyl-1-(4-methylphenyl)ethanamine
CID 64675130
methyl 3-amino-4-(3-chloro-4-fluorophenyl)sulfonyl-2-phenylbutanoate;hydrochloride
CID 171618095
4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid
CID 64695885
2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid
CID 65443030
2-amino-3-(2-chlorophenyl)sulfonylpropanoic acid
CID 65442832
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43091688
2-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-3,3,3-trifluoropropanenitrile
CID 103372439
2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
CID 107090533
2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetic acid
CID 697755
(2S,3R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 93302578
2-(3-chloro-4-fluorophenyl)sulfonyl-1-(3-chlorophenyl)ethanone
CID 64635764

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid?
The IUPAC name of 2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid (CID 65443416) is 2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid.
What is the SMILES notation for 2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid?
The canonical SMILES for 2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid is NC(CS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid?
The InChIKey is MHSMKFHFOSSACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO4S/c10-6-3-5(1-2-7(6)11)17(15,16)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14).
What are the key properties of 2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid?
2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid has a molecular weight of 281.69 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid is sourced from PubChem (CID 65443416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).