2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate

C24H32F2O5S2 — CID 89411075

IUPAC2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate
SMILESCC(C)(OC(=O)CCSc1ccc(OS(=O)(=O)C(C)(F)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32F2O5S2/c1-22(2,24-13-16-10-17(14-24)12-18(11-16)15-24)30-21(27)8-9-32-20-6-4-19(5-7-20)31-33(28,29)23(3,25)26/h4-7,16-18H,8-15H2,1-3H3
InChIKeyZESJXXCSSFAJOG-UHFFFAOYSA-N
MW502.65 g/mol
LogP6.03
Rot. Bonds9

About 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate

2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate (PubChem CID 89411075) has the molecular formula C24H32F2O5S2 and a molecular weight of 502.65 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate
PubChem CID89411075
Molecular FormulaC24H32F2O5S2
Molecular Weight502.65 g/mol
Exact Mass502.17
IUPAC Name2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate
SMILESCC(C)(OC(=O)CCSc1ccc(OS(=O)(=O)C(C)(F)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32F2O5S2/c1-22(2,24-13-16-10-17(14-24)12-18(11-16)15-24)30-21(27)8-9-32-20-6-4-19(5-7-20)31-33(28,29)23(3,25)26/h4-7,16-18H,8-15H2,1-3H3
InChIKeyZESJXXCSSFAJOG-UHFFFAOYSA-N
XLogP6.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate (CID 89411075) is 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate is CC(C)(OC(=O)CCSc1ccc(OS(=O)(=O)C(C)(F)F)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate?
The InChIKey is ZESJXXCSSFAJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O5S2/c1-22(2,24-13-16-10-17(14-24)12-18(11-16)15-24)30-21(27)8-9-32-20-6-4-19(5-7-20)31-33(28,29)23(3,25)26/h4-7,16-18H,8-15H2,1-3H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate?
2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate has a molecular weight of 502.65 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate is sourced from PubChem (CID 89411075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).