3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride

C15H13ClO3S — CID 82909640

IUPAC3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride
SMILESC=CCOc1ccc(S(=O)(=O)Cl)cc1-c1ccccc1
InChIInChI=1S/C15H13ClO3S/c1-2-10-19-15-9-8-13(20(16,17)18)11-14(15)12-6-4-3-5-7-12/h2-9,11H,1,10H2
InChIKeyYAYYHYRKPXHLSB-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.85
Rot. Bonds5

About 3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride

3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride (PubChem CID 82909640) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride
PubChem CID82909640
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Name3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride
SMILESC=CCOc1ccc(S(=O)(=O)Cl)cc1-c1ccccc1
InChIInChI=1S/C15H13ClO3S/c1-2-10-19-15-9-8-13(20(16,17)18)11-14(15)12-6-4-3-5-7-12/h2-9,11H,1,10H2
InChIKeyYAYYHYRKPXHLSB-UHFFFAOYSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride?
The IUPAC name of 3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride (CID 82909640) is 3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride?
The canonical SMILES for 3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride is C=CCOc1ccc(S(=O)(=O)Cl)cc1-c1ccccc1.
What is the InChIKey of 3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride?
The InChIKey is YAYYHYRKPXHLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c1-2-10-19-15-9-8-13(20(16,17)18)11-14(15)12-6-4-3-5-7-12/h2-9,11H,1,10H2.
What are the key properties of 3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride?
3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride has a molecular weight of 308.79 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-prop-2-enoxybenzenesulfonyl chloride is sourced from PubChem (CID 82909640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).