(2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate

C12H11ClO3S2 — CID 22388234

IUPAC(2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(-c2cccs2)cc1Cl
InChIInChI=1S/C12H11ClO3S2/c1-18(14,15)16-8-10-5-4-9(7-11(10)13)12-3-2-6-17-12/h2-7H,8H2,1H3
InChIKeyZAWJMYVSKXYYEJ-UHFFFAOYSA-N
MW302.80 g/mol
LogP3.54
Rot. Bonds4

About (2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate

(2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate (PubChem CID 22388234) has the molecular formula C12H11ClO3S2 and a molecular weight of 302.80 g/mol. Its IUPAC name is (2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate
PubChem CID22388234
Molecular FormulaC12H11ClO3S2
Molecular Weight302.80 g/mol
Exact Mass301.98
IUPAC Name(2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(-c2cccs2)cc1Cl
InChIInChI=1S/C12H11ClO3S2/c1-18(14,15)16-8-10-5-4-9(7-11(10)13)12-3-2-6-17-12/h2-7H,8H2,1H3
InChIKeyZAWJMYVSKXYYEJ-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate?
The IUPAC name of (2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate (CID 22388234) is (2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate.
What is the SMILES notation for (2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate?
The canonical SMILES for (2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate is CS(=O)(=O)OCc1ccc(-c2cccs2)cc1Cl.
What is the InChIKey of (2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate?
The InChIKey is ZAWJMYVSKXYYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3S2/c1-18(14,15)16-8-10-5-4-9(7-11(10)13)12-3-2-6-17-12/h2-7H,8H2,1H3.
What are the key properties of (2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate?
(2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate has a molecular weight of 302.80 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-thiophen-2-ylphenyl)methyl methanesulfonate is sourced from PubChem (CID 22388234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).