(2-chlorophenyl)methyl 4-methylbenzenesulfinate

C14H13ClO2S — CID 162397608

IUPAC(2-chlorophenyl)methyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCc2ccccc2Cl)cc1
InChIInChI=1S/C14H13ClO2S/c1-11-6-8-13(9-7-11)18(16)17-10-12-4-2-3-5-14(12)15/h2-9H,10H2,1H3
InChIKeyVSZQUEXGEONSIO-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.89
Rot. Bonds4

About (2-chlorophenyl)methyl 4-methylbenzenesulfinate

(2-chlorophenyl)methyl 4-methylbenzenesulfinate (PubChem CID 162397608) has the molecular formula C14H13ClO2S and a molecular weight of 280.78 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-methylbenzenesulfinate
PubChem CID162397608
Molecular FormulaC14H13ClO2S
Molecular Weight280.78 g/mol
Exact Mass280.03
IUPAC Name(2-chlorophenyl)methyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCc2ccccc2Cl)cc1
InChIInChI=1S/C14H13ClO2S/c1-11-6-8-13(9-7-11)18(16)17-10-12-4-2-3-5-14(12)15/h2-9H,10H2,1H3
InChIKeyVSZQUEXGEONSIO-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-methylbenzenesulfinate?
The IUPAC name of (2-chlorophenyl)methyl 4-methylbenzenesulfinate (CID 162397608) is (2-chlorophenyl)methyl 4-methylbenzenesulfinate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-methylbenzenesulfinate?
The canonical SMILES for (2-chlorophenyl)methyl 4-methylbenzenesulfinate is Cc1ccc(S(=O)OCc2ccccc2Cl)cc1.
What is the InChIKey of (2-chlorophenyl)methyl 4-methylbenzenesulfinate?
The InChIKey is VSZQUEXGEONSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2S/c1-11-6-8-13(9-7-11)18(16)17-10-12-4-2-3-5-14(12)15/h2-9H,10H2,1H3.
What are the key properties of (2-chlorophenyl)methyl 4-methylbenzenesulfinate?
(2-chlorophenyl)methyl 4-methylbenzenesulfinate has a molecular weight of 280.78 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-methylbenzenesulfinate is sourced from PubChem (CID 162397608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).