methyl 3-chlorosulfinylbenzoate

C8H7ClO3S — CID 130946697

IUPACmethyl 3-chlorosulfinylbenzoate
SMILESCOC(=O)c1cccc(S(=O)Cl)c1
InChIInChI=1S/C8H7ClO3S/c1-12-8(10)6-3-2-4-7(5-6)13(9)11/h2-5H,1H3
InChIKeyPJWLGTHDFPJDRM-UHFFFAOYSA-N
MW218.66 g/mol
LogP1.73
Rot. Bonds2

About methyl 3-chlorosulfinylbenzoate

methyl 3-chlorosulfinylbenzoate (PubChem CID 130946697) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is methyl 3-chlorosulfinylbenzoate.

Molecular Properties

Compound Namemethyl 3-chlorosulfinylbenzoate
PubChem CID130946697
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Namemethyl 3-chlorosulfinylbenzoate
SMILESCOC(=O)c1cccc(S(=O)Cl)c1
InChIInChI=1S/C8H7ClO3S/c1-12-8(10)6-3-2-4-7(5-6)13(9)11/h2-5H,1H3
InChIKeyPJWLGTHDFPJDRM-UHFFFAOYSA-N
XLogP1.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chlorosulfinylbenzoate?
The IUPAC name of methyl 3-chlorosulfinylbenzoate (CID 130946697) is methyl 3-chlorosulfinylbenzoate.
What is the SMILES notation for methyl 3-chlorosulfinylbenzoate?
The canonical SMILES for methyl 3-chlorosulfinylbenzoate is COC(=O)c1cccc(S(=O)Cl)c1.
What is the InChIKey of methyl 3-chlorosulfinylbenzoate?
The InChIKey is PJWLGTHDFPJDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S/c1-12-8(10)6-3-2-4-7(5-6)13(9)11/h2-5H,1H3.
What are the key properties of methyl 3-chlorosulfinylbenzoate?
methyl 3-chlorosulfinylbenzoate has a molecular weight of 218.66 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chlorosulfinylbenzoate is sourced from PubChem (CID 130946697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).