(2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid

C9H12ClNO3S — CID 6604706

IUPAC(2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid
SMILESNC[C@H](CS(=O)(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)/t8-/m1/s1
InChIKeyJYLNVJYYQQXNEK-MRVPVSSYSA-N
MW249.72 g/mol
LogP1.27
Rot. Bonds4

About (2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid

(2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid (PubChem CID 6604706) has the molecular formula C9H12ClNO3S and a molecular weight of 249.72 g/mol. Its IUPAC name is (2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid
PubChem CID6604706
Molecular FormulaC9H12ClNO3S
Molecular Weight249.72 g/mol
Exact Mass249.02
IUPAC Name(2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid
SMILESNC[C@H](CS(=O)(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)/t8-/m1/s1
InChIKeyJYLNVJYYQQXNEK-MRVPVSSYSA-N
XLogP1.27
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Saclofen
CID 122150
(+,-) Cis-propane-2-sulfonic Acid (2-p-chlorophenyl-cyclopentyl)-amide
CID 11033972
1-(2-chlorophenyl)-N-(2-phenylethyl)methanesulfonamide
CID 715210
N-[2-(3-chlorophenyl)ethyl]-1-phenylmethanesulfonamide
CID 6464300
3-Amino-2-(4-chloro-phenyl)-propane-1-sulfinic acid
CID 10130862
Ethanethiol, 2-((2-(p-chlorophenyl)butyl)amino)-, hydrogen sulfate (ester)
CID 210350
1-(4-chlorophenyl)-N-methylmethanesulfonamide
CID 1248124
Propane-2-sulfonic acid [2-(4''-chloro-biphenyl-4-yl)-propyl]-amide
CID 10784150
2-Amino-2-(4-chlorophenyl)ethanesulfonic acid
CID 124575
2-[(4-Chlorobenzyl)amino]ethanesulfonic Acid
CID 18439261
N-[2-(4-chlorophenyl)ethyl]-1,1,1-trifluoromethanesulfonamide
CID 20434079
N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 673882

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid?
The IUPAC name of (2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid (CID 6604706) is (2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid.
What is the SMILES notation for (2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid?
The canonical SMILES for (2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid is NC[C@H](CS(=O)(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid?
The InChIKey is JYLNVJYYQQXNEK-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)/t8-/m1/s1.
What are the key properties of (2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid?
(2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid has a molecular weight of 249.72 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid is sourced from PubChem (CID 6604706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).