2-chloro-1-phenylprop-2-ene-1-sulfinic acid

C9H9ClO2S — CID 175250307

IUPAC2-chloro-1-phenylprop-2-ene-1-sulfinic acid
SMILESC=C(Cl)C(c1ccccc1)S(=O)O
InChIInChI=1S/C9H9ClO2S/c1-7(10)9(13(11)12)8-5-3-2-4-6-8/h2-6,9H,1H2,(H,11,12)
InChIKeyLJJZHHLSOYJEGZ-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.70
Rot. Bonds3

About 2-chloro-1-phenylprop-2-ene-1-sulfinic acid

2-chloro-1-phenylprop-2-ene-1-sulfinic acid (PubChem CID 175250307) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-chloro-1-phenylprop-2-ene-1-sulfinic acid.

Molecular Properties

Compound Name2-chloro-1-phenylprop-2-ene-1-sulfinic acid
PubChem CID175250307
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name2-chloro-1-phenylprop-2-ene-1-sulfinic acid
SMILESC=C(Cl)C(c1ccccc1)S(=O)O
InChIInChI=1S/C9H9ClO2S/c1-7(10)9(13(11)12)8-5-3-2-4-6-8/h2-6,9H,1H2,(H,11,12)
InChIKeyLJJZHHLSOYJEGZ-UHFFFAOYSA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-1-phenylprop-2-ene-1-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid
CID 57023511
2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid
CID 57085057
triphenyl(1-sulfinoethenyl)phosphanium
CID 174945086
phenyl(trifluoromethylsulfonyl)methanesulfinic acid
CID 89343182
[chloro(phenyl)methyl] hydrogen sulfite
CID 174463851
2,2,2-trifluoro-1-phenylethanesulfinic acid
CID 18758760
[chloro-(sulfinoamino)methyl]benzene
CID 174257059
diphenylmethanesulfinyl chloride
CID 140576973
3-chloro-2-oxo-3-phenylpropane-1-sulfinic acid
CID 57131351
2-(benzenesulfinyl)-1,2-diphenylethanone
CID 11131014
4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid
CID 57074835
2-butan-2-ylsulfinyl-2-phenylacetic acid
CID 106677328

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-phenylprop-2-ene-1-sulfinic acid?
The IUPAC name of 2-chloro-1-phenylprop-2-ene-1-sulfinic acid (CID 175250307) is 2-chloro-1-phenylprop-2-ene-1-sulfinic acid.
What is the SMILES notation for 2-chloro-1-phenylprop-2-ene-1-sulfinic acid?
The canonical SMILES for 2-chloro-1-phenylprop-2-ene-1-sulfinic acid is C=C(Cl)C(c1ccccc1)S(=O)O.
What is the InChIKey of 2-chloro-1-phenylprop-2-ene-1-sulfinic acid?
The InChIKey is LJJZHHLSOYJEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-7(10)9(13(11)12)8-5-3-2-4-6-8/h2-6,9H,1H2,(H,11,12).
What are the key properties of 2-chloro-1-phenylprop-2-ene-1-sulfinic acid?
2-chloro-1-phenylprop-2-ene-1-sulfinic acid has a molecular weight of 216.69 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-phenylprop-2-ene-1-sulfinic acid is sourced from PubChem (CID 175250307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).