3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol

C19H26F2O6S — CID 129152283

IUPAC3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol
SMILESCC(C)=C[C@]1(C)OC(C)(C)O[C@@H]1C(O)(CO)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26F2O6S/c1-13(2)11-17(5)15(26-16(3,4)27-17)18(23,12-22)19(20,21)28(24,25)14-9-7-6-8-10-14/h6-11,15,22-23H,12H2,1-5H3/t15-,17-,18?/m0/s1
InChIKeyWYILKGDHHVCCOY-LUIZSJORSA-N
MW420.47 g/mol
LogP2.65
Rot. Bonds6

About 3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol

3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol (PubChem CID 129152283) has the molecular formula C19H26F2O6S and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol
PubChem CID129152283
Molecular FormulaC19H26F2O6S
Molecular Weight420.47 g/mol
Exact Mass420.14
IUPAC Name3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol
SMILESCC(C)=C[C@]1(C)OC(C)(C)O[C@@H]1C(O)(CO)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26F2O6S/c1-13(2)11-17(5)15(26-16(3,4)27-17)18(23,12-22)19(20,21)28(24,25)14-9-7-6-8-10-14/h6-11,15,22-23H,12H2,1-5H3/t15-,17-,18?/m0/s1
InChIKeyWYILKGDHHVCCOY-LUIZSJORSA-N
XLogP2.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol?
The IUPAC name of 3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol (CID 129152283) is 3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol.
What is the SMILES notation for 3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol?
The canonical SMILES for 3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol is CC(C)=C[C@]1(C)OC(C)(C)O[C@@H]1C(O)(CO)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol?
The InChIKey is WYILKGDHHVCCOY-LUIZSJORSA-N. The full InChI is InChI=1S/C19H26F2O6S/c1-13(2)11-17(5)15(26-16(3,4)27-17)18(23,12-22)19(20,21)28(24,25)14-9-7-6-8-10-14/h6-11,15,22-23H,12H2,1-5H3/t15-,17-,18?/m0/s1.
What are the key properties of 3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol?
3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol has a molecular weight of 420.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol is sourced from PubChem (CID 129152283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).