12-(benzenesulfonyl)-12,12-difluorododecan-1-ol

C18H28F2O3S — CID 163297686

IUPAC12-(benzenesulfonyl)-12,12-difluorododecan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)(F)CCCCCCCCCCCO
InChIInChI=1S/C18H28F2O3S/c19-18(20,24(22,23)17-13-9-8-10-14-17)15-11-6-4-2-1-3-5-7-12-16-21/h8-10,13-14,21H,1-7,11-12,15-16H2
InChIKeyBLBNHWRTOAVBKG-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.95
Rot. Bonds13

About 12-(benzenesulfonyl)-12,12-difluorododecan-1-ol

12-(benzenesulfonyl)-12,12-difluorododecan-1-ol (PubChem CID 163297686) has the molecular formula C18H28F2O3S and a molecular weight of 362.48 g/mol. Its IUPAC name is 12-(benzenesulfonyl)-12,12-difluorododecan-1-ol.

Molecular Properties

Compound Name12-(benzenesulfonyl)-12,12-difluorododecan-1-ol
PubChem CID163297686
Molecular FormulaC18H28F2O3S
Molecular Weight362.48 g/mol
Exact Mass362.17
IUPAC Name12-(benzenesulfonyl)-12,12-difluorododecan-1-ol
SMILESO=S(=O)(c1ccccc1)C(F)(F)CCCCCCCCCCCO
InChIInChI=1S/C18H28F2O3S/c19-18(20,24(22,23)17-13-9-8-10-14-17)15-11-6-4-2-1-3-5-7-12-16-21/h8-10,13-14,21H,1-7,11-12,15-16H2
InChIKeyBLBNHWRTOAVBKG-UHFFFAOYSA-N
XLogP4.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.95
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

2-Octoxyethylsulfonylbenzene
CID 44377556
1-(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)nonan-1-ol
CID 135004518
1-Nonanol, 9-(phenylsulfonyl)-
CID 11492947
2-(Benzenesulfonyl)heptan-3-ol
CID 12776914
5-(Benzenesulfonyl)pentan-1-ol
CID 14721875
1-[Benzenesulfonyl(difluoro)methyl]cyclooctan-1-ol
CID 11220863
7-[Benzenesulfonyl(difluoro)methyl]tridecan-7-ol
CID 11474785
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Icosafluoroundecyl benzenesulfonate
CID 86809716
1-(Benzenesulfonyl)-1,1,2,2-tetrafluorononan-3-ol
CID 122232697
1-(Benzenesulfonyl)-1,1,2,2-tetrafluoro-5-phenylpentan-3-ol
CID 122232699
2-Propanol, 1,1,1-trifluoro-3-(phenylsulfonyl)-
CID 10515074
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl benzenesulfonate
CID 11961462

Frequently Asked Questions

What is the IUPAC name of 12-(benzenesulfonyl)-12,12-difluorododecan-1-ol?
The IUPAC name of 12-(benzenesulfonyl)-12,12-difluorododecan-1-ol (CID 163297686) is 12-(benzenesulfonyl)-12,12-difluorododecan-1-ol.
What is the SMILES notation for 12-(benzenesulfonyl)-12,12-difluorododecan-1-ol?
The canonical SMILES for 12-(benzenesulfonyl)-12,12-difluorododecan-1-ol is O=S(=O)(c1ccccc1)C(F)(F)CCCCCCCCCCCO.
What is the InChIKey of 12-(benzenesulfonyl)-12,12-difluorododecan-1-ol?
The InChIKey is BLBNHWRTOAVBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2O3S/c19-18(20,24(22,23)17-13-9-8-10-14-17)15-11-6-4-2-1-3-5-7-12-16-21/h8-10,13-14,21H,1-7,11-12,15-16H2.
What are the key properties of 12-(benzenesulfonyl)-12,12-difluorododecan-1-ol?
12-(benzenesulfonyl)-12,12-difluorododecan-1-ol has a molecular weight of 362.48 g/mol, XLogP of 4.95, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(benzenesulfonyl)-12,12-difluorododecan-1-ol is sourced from PubChem (CID 163297686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).