3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide

C9H12ClNO4S — CID 171862462

IUPAC3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C(O)C(O)CCl)c1
InChIInChI=1S/C9H12ClNO4S/c10-5-8(12)9(13)6-2-1-3-7(4-6)16(11,14)15/h1-4,8-9,12-13H,5H2,(H2,11,14,15)
InChIKeyADTZSQRBKBZYKX-UHFFFAOYSA-N
MW265.72 g/mol
LogP-0.03
Rot. Bonds4

About 3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide

3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide (PubChem CID 171862462) has the molecular formula C9H12ClNO4S and a molecular weight of 265.72 g/mol. Its IUPAC name is 3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide
PubChem CID171862462
Molecular FormulaC9H12ClNO4S
Molecular Weight265.72 g/mol
Exact Mass265.02
IUPAC Name3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C(O)C(O)CCl)c1
InChIInChI=1S/C9H12ClNO4S/c10-5-8(12)9(13)6-2-1-3-7(4-6)16(11,14)15/h1-4,8-9,12-13H,5H2,(H2,11,14,15)
InChIKeyADTZSQRBKBZYKX-UHFFFAOYSA-N
XLogP-0.03
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 ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,2-dihydroxy-4-sulfanylbutyl)benzenesulfonamide
CID 171874521
2,3-dihydroxy-3-(3-sulfamoylphenyl)propanoic acid
CID 170824386
tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate
CID 170832544
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol
CID 171863101
benzene-1,3-disulfonamide
CID 3090044
3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol
CID 171862083
3-chloro-1-[3-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171862621
1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
CID 171861803
3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide
CID 171862004
1-(3-anilinophenyl)-3-chloropropane-1,2-diol
CID 171863014
potassium 3-chlorobenzenesulfonamide
CID 19353487

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide?
The IUPAC name of 3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide (CID 171862462) is 3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide.
What is the SMILES notation for 3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide?
The canonical SMILES for 3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide is NS(=O)(=O)c1cccc(C(O)C(O)CCl)c1.
What is the InChIKey of 3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide?
The InChIKey is ADTZSQRBKBZYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO4S/c10-5-8(12)9(13)6-2-1-3-7(4-6)16(11,14)15/h1-4,8-9,12-13H,5H2,(H2,11,14,15).
What are the key properties of 3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide?
3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide has a molecular weight of 265.72 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2-dihydroxypropyl)benzenesulfonamide is sourced from PubChem (CID 171862462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).