4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride

C10H9ClF4O2S — CID 122365584

IUPAC4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride
SMILESO=S(=O)(Cl)C(Cc1ccc(F)cc1)CC(F)(F)F
InChIInChI=1S/C10H9ClF4O2S/c11-18(16,17)9(6-10(13,14)15)5-7-1-3-8(12)4-2-7/h1-4,9H,5-6H2
InChIKeyDBFNVGDGOPGQKP-UHFFFAOYSA-N
MW304.69 g/mol
LogP3.26
Rot. Bonds4

About 4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride

4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride (PubChem CID 122365584) has the molecular formula C10H9ClF4O2S and a molecular weight of 304.69 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride
PubChem CID122365584
Molecular FormulaC10H9ClF4O2S
Molecular Weight304.69 g/mol
Exact Mass303.99
IUPAC Name4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride
SMILESO=S(=O)(Cl)C(Cc1ccc(F)cc1)CC(F)(F)F
InChIInChI=1S/C10H9ClF4O2S/c11-18(16,17)9(6-10(13,14)15)5-7-1-3-8(12)4-2-7/h1-4,9H,5-6H2
InChIKeyDBFNVGDGOPGQKP-UHFFFAOYSA-N
XLogP3.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride?
The IUPAC name of 4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride (CID 122365584) is 4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride?
The canonical SMILES for 4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride is O=S(=O)(Cl)C(Cc1ccc(F)cc1)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride?
The InChIKey is DBFNVGDGOPGQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF4O2S/c11-18(16,17)9(6-10(13,14)15)5-7-1-3-8(12)4-2-7/h1-4,9H,5-6H2.
What are the key properties of 4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride?
4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride has a molecular weight of 304.69 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-fluorophenyl)butane-2-sulfonyl chloride is sourced from PubChem (CID 122365584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).