3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid

C9H9ClO3S — CID 57023511

IUPAC3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid
SMILESO=C(CCl)C(c1ccccc1)S(=O)O
InChIInChI=1S/C9H9ClO3S/c10-6-8(11)9(14(12)13)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,12,13)
InChIKeyIBOYXPFBODGWFU-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.76
Rot. Bonds4

About 3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid

3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid (PubChem CID 57023511) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is 3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid.

Molecular Properties

Compound Name3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid
PubChem CID57023511
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Name3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid
SMILESO=C(CCl)C(c1ccccc1)S(=O)O
InChIInChI=1S/C9H9ClO3S/c10-6-8(11)9(14(12)13)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,12,13)
InChIKeyIBOYXPFBODGWFU-UHFFFAOYSA-N
XLogP1.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-phenylprop-2-ene-1-sulfinic acid
CID 175250307
3-chloro-2-oxo-3-phenylpropane-1-sulfinic acid
CID 57131351
2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid
CID 57085057
1-chloro-3-(4-phenylphenyl)butan-2-one
CID 15676008
1-chloro-4-hydroxy-4-methyl-3-phenylpentan-2-one
CID 141465013
(3-chloro-2-oxo-1-phenylpropyl) formate
CID 173431233
N-(3-chloro-2-oxo-1-phenylpropyl)-2,2-difluoroacetamide
CID 103516192
2-butan-2-ylsulfinyl-2-phenylacetic acid
CID 106677328
4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid
CID 57074835
butanoyloxy(phenyl)methanesulfinic acid
CID 175283341
(4E)-1-chloro-4-ethenyl-3-phenylhepta-4,6-dien-2-one
CID 145368331
1,1,5,5-tetraphenylpentane-2,4-dione
CID 22951899

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid?
The IUPAC name of 3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid (CID 57023511) is 3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid.
What is the SMILES notation for 3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid?
The canonical SMILES for 3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid is O=C(CCl)C(c1ccccc1)S(=O)O.
What is the InChIKey of 3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid?
The InChIKey is IBOYXPFBODGWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S/c10-6-8(11)9(14(12)13)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,12,13).
What are the key properties of 3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid?
3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid has a molecular weight of 232.69 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-oxo-1-phenylpropane-1-sulfinic acid is sourced from PubChem (CID 57023511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).