(2-phenyl-1-thiophen-2-ylethyl) methanesulfonate

C13H14O3S2 — CID 90963221

IUPAC(2-phenyl-1-thiophen-2-ylethyl) methanesulfonate
SMILESCS(=O)(=O)OC(Cc1ccccc1)c1cccs1
InChIInChI=1S/C13H14O3S2/c1-18(14,15)16-12(13-8-5-9-17-13)10-11-6-3-2-4-7-11/h2-9,12H,10H2,1H3
InChIKeyVJZWOOMYVPMWQZ-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.01
Rot. Bonds5

About (2-phenyl-1-thiophen-2-ylethyl) methanesulfonate

(2-phenyl-1-thiophen-2-ylethyl) methanesulfonate (PubChem CID 90963221) has the molecular formula C13H14O3S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is (2-phenyl-1-thiophen-2-ylethyl) methanesulfonate.

Molecular Properties

Compound Name(2-phenyl-1-thiophen-2-ylethyl) methanesulfonate
PubChem CID90963221
Molecular FormulaC13H14O3S2
Molecular Weight282.39 g/mol
Exact Mass282.04
IUPAC Name(2-phenyl-1-thiophen-2-ylethyl) methanesulfonate
SMILESCS(=O)(=O)OC(Cc1ccccc1)c1cccs1
InChIInChI=1S/C13H14O3S2/c1-18(14,15)16-12(13-8-5-9-17-13)10-11-6-3-2-4-7-11/h2-9,12H,10H2,1H3
InChIKeyVJZWOOMYVPMWQZ-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.01
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-phenyl-1-thiophen-2-ylethyl) methanesulfonate?
The IUPAC name of (2-phenyl-1-thiophen-2-ylethyl) methanesulfonate (CID 90963221) is (2-phenyl-1-thiophen-2-ylethyl) methanesulfonate.
What is the SMILES notation for (2-phenyl-1-thiophen-2-ylethyl) methanesulfonate?
The canonical SMILES for (2-phenyl-1-thiophen-2-ylethyl) methanesulfonate is CS(=O)(=O)OC(Cc1ccccc1)c1cccs1.
What is the InChIKey of (2-phenyl-1-thiophen-2-ylethyl) methanesulfonate?
The InChIKey is VJZWOOMYVPMWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S2/c1-18(14,15)16-12(13-8-5-9-17-13)10-11-6-3-2-4-7-11/h2-9,12H,10H2,1H3.
What are the key properties of (2-phenyl-1-thiophen-2-ylethyl) methanesulfonate?
(2-phenyl-1-thiophen-2-ylethyl) methanesulfonate has a molecular weight of 282.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1-thiophen-2-ylethyl) methanesulfonate is sourced from PubChem (CID 90963221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).