2-phenylethyl benzenesulfonate

C14H14O3S — CID 12759823

IUPAC2-phenylethyl benzenesulfonate
SMILESO=S(=O)(OCCc1ccccc1)c1ccccc1
InChIInChI=1S/C14H14O3S/c15-18(16,14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyLVAVWJHMTPWHSU-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.63
Rot. Bonds5

About 2-phenylethyl benzenesulfonate

2-phenylethyl benzenesulfonate (PubChem CID 12759823) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-phenylethyl benzenesulfonate.

Molecular Properties

Compound Name2-phenylethyl benzenesulfonate
PubChem CID12759823
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name2-phenylethyl benzenesulfonate
SMILESO=S(=O)(OCCc1ccccc1)c1ccccc1
InChIInChI=1S/C14H14O3S/c15-18(16,14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyLVAVWJHMTPWHSU-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenylethyl benzenesulfonate?
The IUPAC name of 2-phenylethyl benzenesulfonate (CID 12759823) is 2-phenylethyl benzenesulfonate.
What is the SMILES notation for 2-phenylethyl benzenesulfonate?
The canonical SMILES for 2-phenylethyl benzenesulfonate is O=S(=O)(OCCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-phenylethyl benzenesulfonate?
The InChIKey is LVAVWJHMTPWHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c15-18(16,14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of 2-phenylethyl benzenesulfonate?
2-phenylethyl benzenesulfonate has a molecular weight of 262.33 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl benzenesulfonate is sourced from PubChem (CID 12759823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).