1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol

C13H18F2O3S — CID 150571789

IUPAC1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol
SMILESCCCCCC(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18F2O3S/c1-2-3-5-10-12(16)13(14,15)19(17,18)11-8-6-4-7-9-11/h4,6-9,12,16H,2-3,5,10H2,1H3
InChIKeyILZNWYAXHMGWIH-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.99
Rot. Bonds7

About 1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol

1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol (PubChem CID 150571789) has the molecular formula C13H18F2O3S and a molecular weight of 292.35 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol
PubChem CID150571789
Molecular FormulaC13H18F2O3S
Molecular Weight292.35 g/mol
Exact Mass292.09
IUPAC Name1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol
SMILESCCCCCC(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18F2O3S/c1-2-3-5-10-12(16)13(14,15)19(17,18)11-8-6-4-7-9-11/h4,6-9,12,16H,2-3,5,10H2,1H3
InChIKeyILZNWYAXHMGWIH-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.99
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-Propanol, 1-(phenylsulfonyl)-, (S)-
CID 11127286
1-(Benzenesulfonyl)hept-2-yn-4-ol
CID 44326882
1,1,1-Trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
CID 155931068
1-(Benzenesulfonyl)propan-2-ol
CID 547258
1,1-Difluoro-3-methyl-1-(phenylsulfonyl)butan-2-ol
CID 14291993
3-(Benzenesulfonyl)cyclobutan-1-ol
CID 12442438
4-Fluoro-4,4-bis(phenylsulfonyl)-2-butanol
CID 16083399
4,4-Difluoro-4-(phenylsulfonimidoyl)butan-2-ol
CID 101878066
1-(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)nonan-1-ol
CID 135004518
trans-(1S,2S)-2-[(S)-(4-fluorophenyl)sulfinyl]cyclohexan-1-ol
CID 139090414
12,12-Difluoro-12-(phenylsulfonyl)dodecan-1-ol
CID 163297686
3-(2,2-Difluoro-2-(phenylsulfonyl)ethyl)-4-methylcyclopentan-1-ol
CID 163297745

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol (CID 150571789) is 1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol is CCCCCC(O)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol?
The InChIKey is ILZNWYAXHMGWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O3S/c1-2-3-5-10-12(16)13(14,15)19(17,18)11-8-6-4-7-9-11/h4,6-9,12,16H,2-3,5,10H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol?
1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol has a molecular weight of 292.35 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1,1-difluoroheptan-2-ol is sourced from PubChem (CID 150571789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).