(1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol

C17H23F2O6PS — CID 101171389

IUPAC(1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H]1CC=C[C@H](O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23F2O6PS/c1-3-24-26(21,25-4-2)17(18,19)14-11-8-12-15(20)16(14)27(22,23)13-9-6-5-7-10-13/h5-10,12,14-16,20H,3-4,11H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyJYFBRBCQOVAZLV-PMPSAXMXSA-N
MW424.40 g/mol
LogP3.62
Rot. Bonds8

About (1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol

(1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol (PubChem CID 101171389) has the molecular formula C17H23F2O6PS and a molecular weight of 424.40 g/mol. Its IUPAC name is (1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol
PubChem CID101171389
Molecular FormulaC17H23F2O6PS
Molecular Weight424.40 g/mol
Exact Mass424.09
IUPAC Name(1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H]1CC=C[C@H](O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H23F2O6PS/c1-3-24-26(21,25-4-2)17(18,19)14-11-8-12-15(20)16(14)27(22,23)13-9-6-5-7-10-13/h5-10,12,14-16,20H,3-4,11H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyJYFBRBCQOVAZLV-PMPSAXMXSA-N
XLogP3.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol
CID 134930592
[(1R,5R,6R)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]oxy-trimethylsilane
CID 134980622
(2R,3S)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol
CID 10646673
(2R,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol
CID 10670658
(2S,3S)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol
CID 10812907
(2S,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]hept-5-en-2-ol
CID 10812908
[(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclohexyl]sulfonylbenzene
CID 11004127
[(1S,6R)-6-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-yl]sulfonylbenzene
CID 15304875
2-[Diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene
CID 15305265
[(1S,2R)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopentyl]sulfonylbenzene
CID 15305267
(2R,3R)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol
CID 23236879
(2R,3S)-1-diethoxyphosphoryl-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol
CID 23236880

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol?
The IUPAC name of (1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol (CID 101171389) is (1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol.
What is the SMILES notation for (1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol?
The canonical SMILES for (1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol is CCOP(=O)(OCC)C(F)(F)[C@@H]1CC=C[C@H](O)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol?
The InChIKey is JYFBRBCQOVAZLV-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H23F2O6PS/c1-3-24-26(21,25-4-2)17(18,19)14-11-8-12-15(20)16(14)27(22,23)13-9-6-5-7-10-13/h5-10,12,14-16,20H,3-4,11H2,1-2H3/t14-,15+,16+/m1/s1.
What are the key properties of (1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol?
(1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol has a molecular weight of 424.40 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-6-(benzenesulfonyl)-5-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 101171389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).