(1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol

C17H25F2O6PS — CID 134930592

IUPAC(1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H]1CCC[C@H](O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H25F2O6PS/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/h5-7,9-10,14-16,20H,3-4,8,11-12H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyVQNFYVYDTWKGLE-PMPSAXMXSA-N
MW426.42 g/mol
LogP3.85
Rot. Bonds8

About (1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol

(1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol (PubChem CID 134930592) has the molecular formula C17H25F2O6PS and a molecular weight of 426.42 g/mol. Its IUPAC name is (1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol
PubChem CID134930592
Molecular FormulaC17H25F2O6PS
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name(1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H]1CCC[C@H](O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H25F2O6PS/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/h5-7,9-10,14-16,20H,3-4,8,11-12H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyVQNFYVYDTWKGLE-PMPSAXMXSA-N
XLogP3.85
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol?
The IUPAC name of (1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol (CID 134930592) is (1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol.
What is the SMILES notation for (1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol?
The canonical SMILES for (1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol is CCOP(=O)(OCC)C(F)(F)[C@@H]1CCC[C@H](O)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol?
The InChIKey is VQNFYVYDTWKGLE-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H25F2O6PS/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/h5-7,9-10,14-16,20H,3-4,8,11-12H2,1-2H3/t14-,15+,16+/m1/s1.
What are the key properties of (1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol?
(1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol has a molecular weight of 426.42 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-(benzenesulfonyl)-3-[diethoxyphosphoryl(difluoro)methyl]cyclohexan-1-ol is sourced from PubChem (CID 134930592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).