(2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate

C9H11ClO3S2 — CID 22058682

IUPAC(2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate
SMILESCSc1ccc(COS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C9H11ClO3S2/c1-14-8-4-3-7(9(10)5-8)6-13-15(2,11)12/h3-5H,6H2,1-2H3
InChIKeyGYLYHCIWDMACIQ-UHFFFAOYSA-N
MW266.77 g/mol
LogP2.54
Rot. Bonds4

About (2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate

(2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate (PubChem CID 22058682) has the molecular formula C9H11ClO3S2 and a molecular weight of 266.77 g/mol. Its IUPAC name is (2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate
PubChem CID22058682
Molecular FormulaC9H11ClO3S2
Molecular Weight266.77 g/mol
Exact Mass265.98
IUPAC Name(2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate
SMILESCSc1ccc(COS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C9H11ClO3S2/c1-14-8-4-3-7(9(10)5-8)6-13-15(2,11)12/h3-5H,6H2,1-2H3
InChIKeyGYLYHCIWDMACIQ-UHFFFAOYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate?
The IUPAC name of (2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate (CID 22058682) is (2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate.
What is the SMILES notation for (2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate?
The canonical SMILES for (2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate is CSc1ccc(COS(C)(=O)=O)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate?
The InChIKey is GYLYHCIWDMACIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3S2/c1-14-8-4-3-7(9(10)5-8)6-13-15(2,11)12/h3-5H,6H2,1-2H3.
What are the key properties of (2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate?
(2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate has a molecular weight of 266.77 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylsulfanylphenyl)methyl methanesulfonate is sourced from PubChem (CID 22058682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).