4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride

C11H13ClF2O3S — CID 60922524

IUPAC4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride
SMILESCC(C)c1cc(S(=O)(=O)Cl)ccc1OCC(F)F
InChIInChI=1S/C11H13ClF2O3S/c1-7(2)9-5-8(18(12,15)16)3-4-10(9)17-6-11(13)14/h3-5,7,11H,6H2,1-2H3
InChIKeyURSMTQMKKYWZOO-UHFFFAOYSA-N
MW298.74 g/mol
LogP3.38
Rot. Bonds5

About 4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride

4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride (PubChem CID 60922524) has the molecular formula C11H13ClF2O3S and a molecular weight of 298.74 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride
PubChem CID60922524
Molecular FormulaC11H13ClF2O3S
Molecular Weight298.74 g/mol
Exact Mass298.02
IUPAC Name4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride
SMILESCC(C)c1cc(S(=O)(=O)Cl)ccc1OCC(F)F
InChIInChI=1S/C11H13ClF2O3S/c1-7(2)9-5-8(18(12,15)16)3-4-10(9)17-6-11(13)14/h3-5,7,11H,6H2,1-2H3
InChIKeyURSMTQMKKYWZOO-UHFFFAOYSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.74
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride?
The IUPAC name of 4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride (CID 60922524) is 4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride?
The canonical SMILES for 4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride is CC(C)c1cc(S(=O)(=O)Cl)ccc1OCC(F)F.
What is the InChIKey of 4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride?
The InChIKey is URSMTQMKKYWZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2O3S/c1-7(2)9-5-8(18(12,15)16)3-4-10(9)17-6-11(13)14/h3-5,7,11H,6H2,1-2H3.
What are the key properties of 4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride?
4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride has a molecular weight of 298.74 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride is sourced from PubChem (CID 60922524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).