(2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate

C15H12F2O3S — CID 102261045

IUPAC(2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=C(F)F)c2ccccc2)cc1
InChIInChI=1S/C15H12F2O3S/c1-11-7-9-13(10-8-11)21(18,19)20-14(15(16)17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyYHINOELREVFNLR-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.97
Rot. Bonds4

About (2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate

(2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate (PubChem CID 102261045) has the molecular formula C15H12F2O3S and a molecular weight of 310.32 g/mol. Its IUPAC name is (2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate
PubChem CID102261045
Molecular FormulaC15H12F2O3S
Molecular Weight310.32 g/mol
Exact Mass310.05
IUPAC Name(2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=C(F)F)c2ccccc2)cc1
InChIInChI=1S/C15H12F2O3S/c1-11-7-9-13(10-8-11)21(18,19)20-14(15(16)17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyYHINOELREVFNLR-UHFFFAOYSA-N
XLogP3.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate?
The IUPAC name of (2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate (CID 102261045) is (2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(=C(F)F)c2ccccc2)cc1.
What is the InChIKey of (2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate?
The InChIKey is YHINOELREVFNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O3S/c1-11-7-9-13(10-8-11)21(18,19)20-14(15(16)17)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of (2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate?
(2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate has a molecular weight of 310.32 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1-phenylethenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 102261045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).