(2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol

C19H26F2O5S — CID 121430292

IUPAC(2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol
SMILESCC[C@@](O)([C@H]1OC(C)(C)O[C@H]1C=C(C)C)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26F2O5S/c1-6-18(22,16-15(12-13(2)3)25-17(4,5)26-16)19(20,21)27(23,24)14-10-8-7-9-11-14/h7-12,15-16,22H,6H2,1-5H3/t15-,16-,18+/m0/s1
InChIKeyVKCDMIPWHVAUMM-XYJFISCASA-N
MW404.48 g/mol
LogP3.68
Rot. Bonds6

About (2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol

(2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol (PubChem CID 121430292) has the molecular formula C19H26F2O5S and a molecular weight of 404.48 g/mol. Its IUPAC name is (2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol.

Molecular Properties

Compound Name(2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol
PubChem CID121430292
Molecular FormulaC19H26F2O5S
Molecular Weight404.48 g/mol
Exact Mass404.15
IUPAC Name(2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol
SMILESCC[C@@](O)([C@H]1OC(C)(C)O[C@H]1C=C(C)C)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26F2O5S/c1-6-18(22,16-15(12-13(2)3)25-17(4,5)26-16)19(20,21)27(23,24)14-10-8-7-9-11-14/h7-12,15-16,22H,6H2,1-5H3/t15-,16-,18+/m0/s1
InChIKeyVKCDMIPWHVAUMM-XYJFISCASA-N
XLogP3.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol?
The IUPAC name of (2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol (CID 121430292) is (2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol.
What is the SMILES notation for (2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol?
The canonical SMILES for (2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol is CC[C@@](O)([C@H]1OC(C)(C)O[C@H]1C=C(C)C)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol?
The InChIKey is VKCDMIPWHVAUMM-XYJFISCASA-N. The full InChI is InChI=1S/C19H26F2O5S/c1-6-18(22,16-15(12-13(2)3)25-17(4,5)26-16)19(20,21)27(23,24)14-10-8-7-9-11-14/h7-12,15-16,22H,6H2,1-5H3/t15-,16-,18+/m0/s1.
What are the key properties of (2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol?
(2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol has a molecular weight of 404.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(benzenesulfonyl)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol is sourced from PubChem (CID 121430292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).