4-(2,2-difluoroethoxy)naphthalene-1-sulfonyl chloride

C12H9ClF2O3S — CID 54595382

IUPAC4-(2,2-difluoroethoxy)naphthalene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OCC(F)F)c2ccccc12
InChIInChI=1S/C12H9ClF2O3S/c13-19(16,17)11-6-5-10(18-7-12(14)15)8-3-1-2-4-9(8)11/h1-6,12H,7H2
InChIKeyALAUBQGSEIFBNW-UHFFFAOYSA-N
MW306.72 g/mol
LogP3.41
Rot. Bonds4

About 4-(2,2-difluoroethoxy)naphthalene-1-sulfonyl chloride

4-(2,2-difluoroethoxy)naphthalene-1-sulfonyl chloride (PubChem CID 54595382) has the molecular formula C12H9ClF2O3S and a molecular weight of 306.72 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)naphthalene-1-sulfonyl chloride.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)naphthalene-1-sulfonyl chloride
PubChem CID54595382
Molecular FormulaC12H9ClF2O3S
Molecular Weight306.72 g/mol
Exact Mass305.99
IUPAC Name4-(2,2-difluoroethoxy)naphthalene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OCC(F)F)c2ccccc12
InChIInChI=1S/C12H9ClF2O3S/c13-19(16,17)11-6-5-10(18-7-12(14)15)8-3-1-2-4-9(8)11/h1-6,12H,7H2
InChIKeyALAUBQGSEIFBNW-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.41
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)naphthalene-1-sulfonyl chloride?
The IUPAC name of 4-(2,2-difluoroethoxy)naphthalene-1-sulfonyl chloride (CID 54595382) is 4-(2,2-difluoroethoxy)naphthalene-1-sulfonyl chloride.
What is the SMILES notation for 4-(2,2-difluoroethoxy)naphthalene-1-sulfonyl chloride?
The canonical SMILES for 4-(2,2-difluoroethoxy)naphthalene-1-sulfonyl chloride is O=S(=O)(Cl)c1ccc(OCC(F)F)c2ccccc12.
What is the InChIKey of 4-(2,2-difluoroethoxy)naphthalene-1-sulfonyl chloride?
The InChIKey is ALAUBQGSEIFBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2O3S/c13-19(16,17)11-6-5-10(18-7-12(14)15)8-3-1-2-4-9(8)11/h1-6,12H,7H2.
What are the key properties of 4-(2,2-difluoroethoxy)naphthalene-1-sulfonyl chloride?
4-(2,2-difluoroethoxy)naphthalene-1-sulfonyl chloride has a molecular weight of 306.72 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)naphthalene-1-sulfonyl chloride is sourced from PubChem (CID 54595382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).