(4-chlorophenyl)methyl 4-methylbenzenesulfinate

C14H13ClO2S — CID 86245301

IUPAC(4-chlorophenyl)methyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H13ClO2S/c1-11-2-8-14(9-3-11)18(16)17-10-12-4-6-13(15)7-5-12/h2-9H,10H2,1H3
InChIKeyMVZXQVJEEZZJMO-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.89
Rot. Bonds4

About (4-chlorophenyl)methyl 4-methylbenzenesulfinate

(4-chlorophenyl)methyl 4-methylbenzenesulfinate (PubChem CID 86245301) has the molecular formula C14H13ClO2S and a molecular weight of 280.78 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 4-methylbenzenesulfinate
PubChem CID86245301
Molecular FormulaC14H13ClO2S
Molecular Weight280.78 g/mol
Exact Mass280.03
IUPAC Name(4-chlorophenyl)methyl 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H13ClO2S/c1-11-2-8-14(9-3-11)18(16)17-10-12-4-6-13(15)7-5-12/h2-9H,10H2,1H3
InChIKeyMVZXQVJEEZZJMO-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 (4-chlorophenyl)methyl 4-methylbenzenesulfinate?
The IUPAC name of (4-chlorophenyl)methyl 4-methylbenzenesulfinate (CID 86245301) is (4-chlorophenyl)methyl 4-methylbenzenesulfinate.
What is the SMILES notation for (4-chlorophenyl)methyl 4-methylbenzenesulfinate?
The canonical SMILES for (4-chlorophenyl)methyl 4-methylbenzenesulfinate is Cc1ccc(S(=O)OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 4-methylbenzenesulfinate?
The InChIKey is MVZXQVJEEZZJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2S/c1-11-2-8-14(9-3-11)18(16)17-10-12-4-6-13(15)7-5-12/h2-9H,10H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 4-methylbenzenesulfinate?
(4-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 (4-chlorophenyl)methyl 4-methylbenzenesulfinate is sourced from PubChem (CID 86245301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).