(3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol

C14H20F2O3S — CID 122598739

IUPAC(3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol
SMILESCCCC[C@@H](C)C(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20F2O3S/c1-3-4-8-11(2)13(17)14(15,16)20(18,19)12-9-6-5-7-10-12/h5-7,9-11,13,17H,3-4,8H2,1-2H3/t11-,13?/m1/s1
InChIKeyNGYSQSSXSWHFHP-JTDNENJMSA-N
MW306.37 g/mol
LogP3.24
Rot. Bonds7

About (3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol

(3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol (PubChem CID 122598739) has the molecular formula C14H20F2O3S and a molecular weight of 306.37 g/mol. Its IUPAC name is (3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol.

Molecular Properties

Compound Name(3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol
PubChem CID122598739
Molecular FormulaC14H20F2O3S
Molecular Weight306.37 g/mol
Exact Mass306.11
IUPAC Name(3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol
SMILESCCCC[C@@H](C)C(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H20F2O3S/c1-3-4-8-11(2)13(17)14(15,16)20(18,19)12-9-6-5-7-10-12/h5-7,9-11,13,17H,3-4,8H2,1-2H3/t11-,13?/m1/s1
InChIKeyNGYSQSSXSWHFHP-JTDNENJMSA-N
XLogP3.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[bis(benzenesulfonyl)-fluoromethyl]heptanal
CID 101481377
(1,1-difluoro-3-iodoheptyl)sulfonylbenzene
CID 16744044
1-(benzenesulfonyl)-1,1-difluoro-3,3,5,5-tetramethylhexan-2-ol
CID 19804768
ethane;trifluoromethylsulfonylbenzene
CID 144556552
[(9S)-9-methyltridecyl]sulfonylbenzene
CID 11110546
[(E)-1,1-difluorohept-2-enyl]sulfonylbenzene
CID 16744218
N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline
CID 63541039
6-(benzenesulfonyl)hexan-3-ol
CID 106808103
(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
CID 102026404
N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline
CID 63541038
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate
CID 135019282
tert-butyl N-[1,1-bis(benzenesulfonyl)-1-fluorononan-2-yl]carbamate
CID 25030466

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol?
The IUPAC name of (3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol (CID 122598739) is (3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol.
What is the SMILES notation for (3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol?
The canonical SMILES for (3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol is CCCC[C@@H](C)C(O)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol?
The InChIKey is NGYSQSSXSWHFHP-JTDNENJMSA-N. The full InChI is InChI=1S/C14H20F2O3S/c1-3-4-8-11(2)13(17)14(15,16)20(18,19)12-9-6-5-7-10-12/h5-7,9-11,13,17H,3-4,8H2,1-2H3/t11-,13?/m1/s1.
What are the key properties of (3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol?
(3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol has a molecular weight of 306.37 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(benzenesulfonyl)-1,1-difluoro-3-methylheptan-2-ol is sourced from PubChem (CID 122598739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).