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

C19H26F2O6S2 — CID 126723763

IUPAC1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol
SMILESCC(C)=C[C@]1(C)OC(C)(C)O[C@@H]1C(O)(COS)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26F2O6S2/c1-13(2)11-17(5)15(26-16(3,4)27-17)18(22,12-25-28)19(20,21)29(23,24)14-9-7-6-8-10-14/h6-11,15,22,28H,12H2,1-5H3/t15-,17-,18?/m0/s1
InChIKeyXCIOOYQEPSWBCY-LUIZSJORSA-N
MW452.54 g/mol
LogP3.52
Rot. Bonds7

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

1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol (PubChem CID 126723763) has the molecular formula C19H26F2O6S2 and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol
PubChem CID126723763
Molecular FormulaC19H26F2O6S2
Molecular Weight452.54 g/mol
Exact Mass452.11
IUPAC Name1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol
SMILESCC(C)=C[C@]1(C)OC(C)(C)O[C@@H]1C(O)(COS)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26F2O6S2/c1-13(2)11-17(5)15(26-16(3,4)27-17)18(22,12-25-28)19(20,21)29(23,24)14-9-7-6-8-10-14/h6-11,15,22,28H,12H2,1-5H3/t15-,17-,18?/m0/s1
InChIKeyXCIOOYQEPSWBCY-LUIZSJORSA-N
XLogP3.52
TPSA82.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol (CID 126723763) is 1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol is CC(C)=C[C@]1(C)OC(C)(C)O[C@@H]1C(O)(COS)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol?
The InChIKey is XCIOOYQEPSWBCY-LUIZSJORSA-N. The full InChI is InChI=1S/C19H26F2O6S2/c1-13(2)11-17(5)15(26-16(3,4)27-17)18(22,12-25-28)19(20,21)29(23,24)14-9-7-6-8-10-14/h6-11,15,22,28H,12H2,1-5H3/t15-,17-,18?/m0/s1.
What are the key properties of 1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol?
1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol has a molecular weight of 452.54 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol is sourced from PubChem (CID 126723763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).