methyl 2-(4-chlorophenyl)sulfinylacetate

C9H9ClO3S — CID 12554123

IUPACmethyl 2-(4-chlorophenyl)sulfinylacetate
SMILESCOC(=O)CS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO3S/c1-13-9(11)6-14(12)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3
InChIKeyUTSGICRRSYOVEP-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.62
Rot. Bonds3

About methyl 2-(4-chlorophenyl)sulfinylacetate

methyl 2-(4-chlorophenyl)sulfinylacetate (PubChem CID 12554123) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)sulfinylacetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)sulfinylacetate
PubChem CID12554123
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Namemethyl 2-(4-chlorophenyl)sulfinylacetate
SMILESCOC(=O)CS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO3S/c1-13-9(11)6-14(12)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3
InChIKeyUTSGICRRSYOVEP-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)sulfinylacetate?
The IUPAC name of methyl 2-(4-chlorophenyl)sulfinylacetate (CID 12554123) is methyl 2-(4-chlorophenyl)sulfinylacetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)sulfinylacetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)sulfinylacetate is COC(=O)CS(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)sulfinylacetate?
The InChIKey is UTSGICRRSYOVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S/c1-13-9(11)6-14(12)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)sulfinylacetate?
methyl 2-(4-chlorophenyl)sulfinylacetate has a molecular weight of 232.69 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)sulfinylacetate is sourced from PubChem (CID 12554123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).