1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol

C15H20F4O3S — CID 122232697

IUPAC1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol
SMILESCCCCCCC(O)C(F)(F)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20F4O3S/c1-2-3-4-8-11-13(20)14(16,17)15(18,19)23(21,22)12-9-6-5-7-10-12/h5-7,9-10,13,20H,2-4,8,11H2,1H3
InChIKeyZSNAZUQJPHUEEA-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.02
Rot. Bonds9

About 1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol

1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol (PubChem CID 122232697) has the molecular formula C15H20F4O3S and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol
PubChem CID122232697
Molecular FormulaC15H20F4O3S
Molecular Weight356.38 g/mol
Exact Mass356.11
IUPAC Name1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol
SMILESCCCCCCC(O)C(F)(F)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20F4O3S/c1-2-3-4-8-11-13(20)14(16,17)15(18,19)23(21,22)12-9-6-5-7-10-12/h5-7,9-10,13,20H,2-4,8,11H2,1H3
InChIKeyZSNAZUQJPHUEEA-UHFFFAOYSA-N
XLogP4.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 101878066
1-(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)nonan-1-ol
CID 135004518
12,12-Difluoro-12-(phenylsulfonyl)dodecan-1-ol
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3-(2,2-Difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentan-1-ol
CID 163297745
(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
CID 14891593
(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891604
(4R,5R)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891605
1-Nonanol, 9-(phenylsulfonyl)-
CID 11492947
2-(Benzenesulfonyl)heptan-3-ol
CID 12776914
1-[Benzenesulfonyl(difluoro)methyl]cyclooctan-1-ol
CID 11220863

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol?
The IUPAC name of 1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol (CID 122232697) is 1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol?
The canonical SMILES for 1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol is CCCCCCC(O)C(F)(F)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol?
The InChIKey is ZSNAZUQJPHUEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F4O3S/c1-2-3-4-8-11-13(20)14(16,17)15(18,19)23(21,22)12-9-6-5-7-10-12/h5-7,9-10,13,20H,2-4,8,11H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol?
1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol has a molecular weight of 356.38 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol is sourced from PubChem (CID 122232697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).