(2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol

C17H27FO3S — CID 102600139

IUPAC(2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol
SMILESCCCCCCCCS(=O)(=O)[C@H](CO)[C@@H](F)c1ccccc1
InChIInChI=1S/C17H27FO3S/c1-2-3-4-5-6-10-13-22(20,21)16(14-19)17(18)15-11-8-7-9-12-15/h7-9,11-12,16-17,19H,2-6,10,13-14H2,1H3/t16-,17+/m1/s1
InChIKeyKXWMSILLXLXBCP-SJORKVTESA-N
MW330.46 g/mol
LogP3.83
Rot. Bonds11

About (2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol

(2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol (PubChem CID 102600139) has the molecular formula C17H27FO3S and a molecular weight of 330.46 g/mol. Its IUPAC name is (2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol
PubChem CID102600139
Molecular FormulaC17H27FO3S
Molecular Weight330.46 g/mol
Exact Mass330.17
IUPAC Name(2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol
SMILESCCCCCCCCS(=O)(=O)[C@H](CO)[C@@H](F)c1ccccc1
InChIInChI=1S/C17H27FO3S/c1-2-3-4-5-6-10-13-22(20,21)16(14-19)17(18)15-11-8-7-9-12-15/h7-9,11-12,16-17,19H,2-6,10,13-14H2,1H3/t16-,17+/m1/s1
InChIKeyKXWMSILLXLXBCP-SJORKVTESA-N
XLogP3.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.83
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-Methanesulfonyl-1-phenylethan-1-ol
CID 220240
2-(Benzylsulfonyl)cyclohexan-1-ol
CID 2725945
6-(6-Hydroxy-5-methyl-5-phenylhexylsulfinyl)-2-methyl-2-phenylhexan-1-ol
CID 9980142
5-(5-Hydroxy-4-methyl-4-phenylpentylsulfinyl)-2-methyl-2-phenylpentan-1-ol
CID 10092534
2-(Dodecylsulfinyl)-1-phenylethanol
CID 3660327
2-[4-(Methylsulfonyl)phenyl]-1-ethanol
CID 22988427
Sodium 1-hydroxy-2-phenylethane-1-sulfonate
CID 23688360
(1R)-2-(methylsulfonyl)-1-phenylethan-1-ol
CID 12684717
2-(1-Phenylpropylsulfonyl)ethanol
CID 71857010
2-[1-(2,4-Difluorophenyl)propylsulfonyl]ethanol
CID 71857019
2-[1-(4-Fluorophenyl)propylsulfonyl]ethanol
CID 71857027
1-(1-Hydroxy-2-phenylethyl)sulfanyl-2-phenylethanol
CID 163195816

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol?
The IUPAC name of (2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol (CID 102600139) is (2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol.
What is the SMILES notation for (2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol?
The canonical SMILES for (2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol is CCCCCCCCS(=O)(=O)[C@H](CO)[C@@H](F)c1ccccc1.
What is the InChIKey of (2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol?
The InChIKey is KXWMSILLXLXBCP-SJORKVTESA-N. The full InChI is InChI=1S/C17H27FO3S/c1-2-3-4-5-6-10-13-22(20,21)16(14-19)17(18)15-11-8-7-9-12-15/h7-9,11-12,16-17,19H,2-6,10,13-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of (2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol?
(2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol has a molecular weight of 330.46 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-fluoro-2-octylsulfonyl-3-phenylpropan-1-ol is sourced from PubChem (CID 102600139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).