(4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate

C15H15ClO3S2 — CID 22388540

IUPAC(4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(SCc2ccccc2)cc1Cl
InChIInChI=1S/C15H15ClO3S2/c1-21(17,18)19-10-13-7-8-14(9-15(13)16)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyYLOZVCNGJMYSJS-UHFFFAOYSA-N
MW342.87 g/mol
LogP4.11
Rot. Bonds6

About (4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate

(4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate (PubChem CID 22388540) has the molecular formula C15H15ClO3S2 and a molecular weight of 342.87 g/mol. Its IUPAC name is (4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate
PubChem CID22388540
Molecular FormulaC15H15ClO3S2
Molecular Weight342.87 g/mol
Exact Mass342.02
IUPAC Name(4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(SCc2ccccc2)cc1Cl
InChIInChI=1S/C15H15ClO3S2/c1-21(17,18)19-10-13-7-8-14(9-15(13)16)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyYLOZVCNGJMYSJS-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.11
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 (4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate?
The IUPAC name of (4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate (CID 22388540) is (4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate.
What is the SMILES notation for (4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate?
The canonical SMILES for (4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate is CS(=O)(=O)OCc1ccc(SCc2ccccc2)cc1Cl.
What is the InChIKey of (4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate?
The InChIKey is YLOZVCNGJMYSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3S2/c1-21(17,18)19-10-13-7-8-14(9-15(13)16)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3.
What are the key properties of (4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate?
(4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate has a molecular weight of 342.87 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfanyl-2-chlorophenyl)methyl methanesulfonate is sourced from PubChem (CID 22388540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).