prop-2-enyl 2-phenylethanesulfonate

C11H14O3S — CID 174551127

IUPACprop-2-enyl 2-phenylethanesulfonate
SMILESC=CCOS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C11H14O3S/c1-2-9-14-15(12,13)10-8-11-6-4-3-5-7-11/h2-7H,1,8-10H2
InChIKeyZLMQVYZBUSSQQJ-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.76
Rot. Bonds6

About prop-2-enyl 2-phenylethanesulfonate

prop-2-enyl 2-phenylethanesulfonate (PubChem CID 174551127) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is prop-2-enyl 2-phenylethanesulfonate.

Molecular Properties

Compound Nameprop-2-enyl 2-phenylethanesulfonate
PubChem CID174551127
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Nameprop-2-enyl 2-phenylethanesulfonate
SMILESC=CCOS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C11H14O3S/c1-2-9-14-15(12,13)10-8-11-6-4-3-5-7-11/h2-7H,1,8-10H2
InChIKeyZLMQVYZBUSSQQJ-UHFFFAOYSA-N
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-phenylethanesulfonate?
The IUPAC name of prop-2-enyl 2-phenylethanesulfonate (CID 174551127) is prop-2-enyl 2-phenylethanesulfonate.
What is the SMILES notation for prop-2-enyl 2-phenylethanesulfonate?
The canonical SMILES for prop-2-enyl 2-phenylethanesulfonate is C=CCOS(=O)(=O)CCc1ccccc1.
What is the InChIKey of prop-2-enyl 2-phenylethanesulfonate?
The InChIKey is ZLMQVYZBUSSQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-2-9-14-15(12,13)10-8-11-6-4-3-5-7-11/h2-7H,1,8-10H2.
What are the key properties of prop-2-enyl 2-phenylethanesulfonate?
prop-2-enyl 2-phenylethanesulfonate has a molecular weight of 226.30 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-phenylethanesulfonate is sourced from PubChem (CID 174551127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).