2-thiophen-2-ylethyl 4-methylbenzenesulfonate

C13H14O3S2 — CID 3682034

IUPAC2-thiophen-2-ylethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2cccs2)cc1
InChIInChI=1S/C13H14O3S2/c1-11-4-6-13(7-5-11)18(14,15)16-9-8-12-3-2-10-17-12/h2-7,10H,8-9H2,1H3
InChIKeyHLPRKWVEMYDPAU-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.00
Rot. Bonds5

About 2-thiophen-2-ylethyl 4-methylbenzenesulfonate

2-thiophen-2-ylethyl 4-methylbenzenesulfonate (PubChem CID 3682034) has the molecular formula C13H14O3S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 4-methylbenzenesulfonate
PubChem CID3682034
Molecular FormulaC13H14O3S2
Molecular Weight282.39 g/mol
Exact Mass282.04
IUPAC Name2-thiophen-2-ylethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2cccs2)cc1
InChIInChI=1S/C13H14O3S2/c1-11-4-6-13(7-5-11)18(14,15)16-9-8-12-3-2-10-17-12/h2-7,10H,8-9H2,1H3
InChIKeyHLPRKWVEMYDPAU-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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-thiophen-2-ylethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-thiophen-2-ylethyl 4-methylbenzenesulfonate (CID 3682034) is 2-thiophen-2-ylethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-thiophen-2-ylethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-thiophen-2-ylethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2cccs2)cc1.
What is the InChIKey of 2-thiophen-2-ylethyl 4-methylbenzenesulfonate?
The InChIKey is HLPRKWVEMYDPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S2/c1-11-4-6-13(7-5-11)18(14,15)16-9-8-12-3-2-10-17-12/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-thiophen-2-ylethyl 4-methylbenzenesulfonate?
2-thiophen-2-ylethyl 4-methylbenzenesulfonate has a molecular weight of 282.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 3682034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).