3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide

C11H15F2NO3S — CID 138974592

IUPAC3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C(F)(F)CCCCO)c1
InChIInChI=1S/C11H15F2NO3S/c12-11(13,6-1-2-7-15)9-4-3-5-10(8-9)18(14,16)17/h3-5,8,15H,1-2,6-7H2,(H2,14,16,17)
InChIKeyOJPYUKXCCATKLY-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.59
Rot. Bonds6

About 3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide

3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide (PubChem CID 138974592) has the molecular formula C11H15F2NO3S and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide
PubChem CID138974592
Molecular FormulaC11H15F2NO3S
Molecular Weight279.31 g/mol
Exact Mass279.07
IUPAC Name3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C(F)(F)CCCCO)c1
InChIInChI=1S/C11H15F2NO3S/c12-11(13,6-1-2-7-15)9-4-3-5-10(8-9)18(14,16)17/h3-5,8,15H,1-2,6-7H2,(H2,14,16,17)
InChIKeyOJPYUKXCCATKLY-UHFFFAOYSA-N
XLogP1.59
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide?
The IUPAC name of 3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide (CID 138974592) is 3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide.
What is the SMILES notation for 3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide?
The canonical SMILES for 3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide is NS(=O)(=O)c1cccc(C(F)(F)CCCCO)c1.
What is the InChIKey of 3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide?
The InChIKey is OJPYUKXCCATKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3S/c12-11(13,6-1-2-7-15)9-4-3-5-10(8-9)18(14,16)17/h3-5,8,15H,1-2,6-7H2,(H2,14,16,17).
What are the key properties of 3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide?
3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide has a molecular weight of 279.31 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-5-hydroxypentyl)benzenesulfonamide is sourced from PubChem (CID 138974592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).