(2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid

C9H12ClNO4S — CID 6603711

IUPAC(2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
SMILESNC[C@](O)(CS(=O)(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)/t9-/m0/s1
InChIKeyWBSMZVIMANOCNX-VIFPVBQESA-N
MW265.72 g/mol
LogP0.37
Rot. Bonds4

About (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid

(2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid (PubChem CID 6603711) has the molecular formula C9H12ClNO4S and a molecular weight of 265.72 g/mol. Its IUPAC name is (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
PubChem CID6603711
Molecular FormulaC9H12ClNO4S
Molecular Weight265.72 g/mol
Exact Mass265.02
IUPAC Name(2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
SMILESNC[C@](O)(CS(=O)(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)/t9-/m0/s1
InChIKeyWBSMZVIMANOCNX-VIFPVBQESA-N
XLogP0.37
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid (CID 6603711) is (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid is NC[C@](O)(CS(=O)(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid?
The InChIKey is WBSMZVIMANOCNX-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)/t9-/m0/s1.
What are the key properties of (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid?
(2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid has a molecular weight of 265.72 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 6603711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).