[4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate

C9H8ClO3S- — CID 155023750

IUPAC[4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate
SMILESO=C(Cl)Cc1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C9H9ClO3S/c10-9(11)5-7-1-3-8(4-2-7)6-14(12)13/h1-4H,5-6H2,(H,12,13)/p-1
InChIKeyKKGFONZQPFOQAH-UHFFFAOYSA-M
MW231.68 g/mol
LogP1.37
Rot. Bonds4

About [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate

[4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate (PubChem CID 155023750) has the molecular formula C9H8ClO3S- and a molecular weight of 231.68 g/mol. Its IUPAC name is [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate
PubChem CID155023750
Molecular FormulaC9H8ClO3S-
Molecular Weight231.68 g/mol
Exact Mass230.99
IUPAC Name[4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate
SMILESO=C(Cl)Cc1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C9H9ClO3S/c10-9(11)5-7-1-3-8(4-2-7)6-14(12)13/h1-4H,5-6H2,(H,12,13)/p-1
InChIKeyKKGFONZQPFOQAH-UHFFFAOYSA-M
XLogP1.37
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-iodophenyl)acetyl chloride
CID 13340573
2-[4-(2-oxopropyl)phenyl]acetyl chloride
CID 145140807
4-(2-chloro-2-oxoethyl)benzoyl chloride
CID 101055805
(4-sulfanylphenyl)methanesulfinate
CID 174470893
2-(4-benzylphenyl)acetyl chloride
CID 18187385
2-(4-acetylphenyl)acetyl chloride
CID 19746515
2-(4-aminophenyl)acetyl chloride;ethane
CID 143474750
2-(4-phenylphenyl)acetyl chloride
CID 11264727
zinc;2-phenylacetyl chloride;dichloride
CID 175497500
CID 174643724
CID 174643724
sodium;hydride;phenylmethanesulfinate
CID 174980336
[4-(acetyloxymethyl)phenyl]methanesulfinate
CID 174615987

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate?
The IUPAC name of [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate (CID 155023750) is [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate.
What is the SMILES notation for [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate?
The canonical SMILES for [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate is O=C(Cl)Cc1ccc(CS(=O)[O-])cc1.
What is the InChIKey of [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate?
The InChIKey is KKGFONZQPFOQAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClO3S/c10-9(11)5-7-1-3-8(4-2-7)6-14(12)13/h1-4H,5-6H2,(H,12,13)/p-1.
What are the key properties of [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate?
[4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate has a molecular weight of 231.68 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate is sourced from PubChem (CID 155023750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).