7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol

C20H32F2O3S — CID 11474785

IUPAC7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol
SMILESCCCCCCC(O)(CCCCCC)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H32F2O3S/c1-3-5-7-12-16-19(23,17-13-8-6-4-2)20(21,22)26(24,25)18-14-10-9-11-15-18/h9-11,14-15,23H,3-8,12-13,16-17H2,1-2H3
InChIKeyHHPCGIJUJGAETF-UHFFFAOYSA-N
MW390.54 g/mol
LogP5.72
Rot. Bonds13

About 7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol

7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol (PubChem CID 11474785) has the molecular formula C20H32F2O3S and a molecular weight of 390.54 g/mol. Its IUPAC name is 7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol.

Molecular Properties

Compound Name7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol
PubChem CID11474785
Molecular FormulaC20H32F2O3S
Molecular Weight390.54 g/mol
Exact Mass390.20
IUPAC Name7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol
SMILESCCCCCCC(O)(CCCCCC)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H32F2O3S/c1-3-5-7-12-16-19(23,17-13-8-6-4-2)20(21,22)26(24,25)18-14-10-9-11-15-18/h9-11,14-15,23H,3-8,12-13,16-17H2,1-2H3
InChIKeyHHPCGIJUJGAETF-UHFFFAOYSA-N
XLogP5.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-Butyl-2-phenylsulfanylcyclohexen-1-yl) trifluoromethanesulfonate
CID 134932117
12,12-Difluoro-12-(phenylsulfonyl)dodecan-1-ol
CID 163297686
(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
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
CID 134931126
(E)-4-(benzenesulfonyl)-3,9-dimethyl-1,11-diphenylundec-8-en-3-ol
CID 134981790
1-[Benzenesulfonyl(difluoro)methyl]cyclooctan-1-ol
CID 11220863
1-[Benzenesulfonyl(difluoro)methyl]-4-tert-butylcyclohexan-1-ol
CID 11359958
1-(Benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol
CID 122232697
1-(Benzenesulfonyl)-1,1,2,2-tetrafluoro-5-phenylpentan-3-ol
CID 122232699
1-(Benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol
CID 19804768

Frequently Asked Questions

What is the IUPAC name of 7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol?
The IUPAC name of 7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol (CID 11474785) is 7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol.
What is the SMILES notation for 7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol?
The canonical SMILES for 7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol is CCCCCCC(O)(CCCCCC)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol?
The InChIKey is HHPCGIJUJGAETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2O3S/c1-3-5-7-12-16-19(23,17-13-8-6-4-2)20(21,22)26(24,25)18-14-10-9-11-15-18/h9-11,14-15,23H,3-8,12-13,16-17H2,1-2H3.
What are the key properties of 7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol?
7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol has a molecular weight of 390.54 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzenesulfonyl(difluoro)methyl]tridecan-7-ol is sourced from PubChem (CID 11474785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).