2-thiophen-2-ylethyl benzenesulfonate

C12H12O3S2 — CID 6366083

IUPAC2-thiophen-2-ylethyl benzenesulfonate
SMILESO=S(=O)(OCCc1cccs1)c1ccccc1
InChIInChI=1S/C12H12O3S2/c13-17(14,12-6-2-1-3-7-12)15-9-8-11-5-4-10-16-11/h1-7,10H,8-9H2
InChIKeySXYFRONLEKYUEC-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.70
Rot. Bonds5

About 2-thiophen-2-ylethyl benzenesulfonate

2-thiophen-2-ylethyl benzenesulfonate (PubChem CID 6366083) has the molecular formula C12H12O3S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl benzenesulfonate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl benzenesulfonate
PubChem CID6366083
Molecular FormulaC12H12O3S2
Molecular Weight268.36 g/mol
Exact Mass268.02
IUPAC Name2-thiophen-2-ylethyl benzenesulfonate
SMILESO=S(=O)(OCCc1cccs1)c1ccccc1
InChIInChI=1S/C12H12O3S2/c13-17(14,12-6-2-1-3-7-12)15-9-8-11-5-4-10-16-11/h1-7,10H,8-9H2
InChIKeySXYFRONLEKYUEC-UHFFFAOYSA-N
XLogP2.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.70
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 benzenesulfonate?
The IUPAC name of 2-thiophen-2-ylethyl benzenesulfonate (CID 6366083) is 2-thiophen-2-ylethyl benzenesulfonate.
What is the SMILES notation for 2-thiophen-2-ylethyl benzenesulfonate?
The canonical SMILES for 2-thiophen-2-ylethyl benzenesulfonate is O=S(=O)(OCCc1cccs1)c1ccccc1.
What is the InChIKey of 2-thiophen-2-ylethyl benzenesulfonate?
The InChIKey is SXYFRONLEKYUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S2/c13-17(14,12-6-2-1-3-7-12)15-9-8-11-5-4-10-16-11/h1-7,10H,8-9H2.
What are the key properties of 2-thiophen-2-ylethyl benzenesulfonate?
2-thiophen-2-ylethyl benzenesulfonate has a molecular weight of 268.36 g/mol, XLogP of 2.70, 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 benzenesulfonate is sourced from PubChem (CID 6366083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).