CAS 106111-13-1 2-(4-Chlorobenzenesulfonamido)-3-hydroxypropanoic acid (HCID 4229170)

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Basic information

CAS: 106111-13-1
Standard SMILES: O=C(O)C(CO)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IURIKCONOHHESK-UHFFFAOYSA-N
Molecular formula: C9H10ClNO5S
Average molar mass: 279.7 g/mol

Names & identifiers

Preferred name: 2-(4-Chlorobenzenesulfonamido)-3-hydroxypropanoic acid
IUPAC: 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxypropanoic acid
English name: (S)-2-(4-chlorophenylsulfonamido)-3-hydroxypropanoic acid
Molecular formula: C9H10ClNO5S
Molecular weight: 279.7

Names & synonyms

2-(4-chlorobenzenesulfonamido)-3-hydroxypropanoic acid106111-13-12-[(4-chlorobenzene)sulfonamido]-3-hydroxypropanoic acidOprea1_520849SCHEMBL8839436IURIKCONOHHESK-UHFFFAOYSA-NGEA11113AKOS000139038AKOS017269175EN300-104888Z57108525(RS)-2-(4-chlorobenzenesulfonylamino)-3-hydroxypropanoic acid

Show more names

L-Serine, N-[(4-chlorophenyl)sulfonyl]-(S)-2-(4-chlorophenylsulfonamido)-3-hydroxypropanoic acid

Database identifiers

CAS: 106111-13-1
PubChem CID: 4229170
EC Number: 175-601-5

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 112 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 358

Physicochemical properties

Boiling point: 511.1 · 511.1±60.0 °C(Predicted)
Density: 1.575 · 1.575±0.06 g/cm3(Predicted)
pka: 2.96 · 2.96±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.