2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate

C25H32F2O5S2 — CID 58108251

IUPAC2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate
SMILESCC(=C(F)F)S(=O)(=O)Oc1ccc(SCCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H32F2O5S2/c1-16(23(26)27)34(29,30)32-20-4-6-21(7-5-20)33-9-8-22(28)31-24(2,3)25-13-17-10-18(14-25)12-19(11-17)15-25/h4-7,17-19H,8-15H2,1-3H3
InChIKeyDAQHNTGCOBYVQU-UHFFFAOYSA-N
MW514.66 g/mol
LogP6.54
Rot. Bonds9

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

2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate (PubChem CID 58108251) has the molecular formula C25H32F2O5S2 and a molecular weight of 514.66 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate
PubChem CID58108251
Molecular FormulaC25H32F2O5S2
Molecular Weight514.66 g/mol
Exact Mass514.17
IUPAC Name2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate
SMILESCC(=C(F)F)S(=O)(=O)Oc1ccc(SCCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H32F2O5S2/c1-16(23(26)27)34(29,30)32-20-4-6-21(7-5-20)33-9-8-22(28)31-24(2,3)25-13-17-10-18(14-25)12-19(11-17)15-25/h4-7,17-19H,8-15H2,1-3H3
InChIKeyDAQHNTGCOBYVQU-UHFFFAOYSA-N
XLogP6.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 56.54
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-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate (CID 58108251) is 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate is CC(=C(F)F)S(=O)(=O)Oc1ccc(SCCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate?
The InChIKey is DAQHNTGCOBYVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2O5S2/c1-16(23(26)27)34(29,30)32-20-4-6-21(7-5-20)33-9-8-22(28)31-24(2,3)25-13-17-10-18(14-25)12-19(11-17)15-25/h4-7,17-19H,8-15H2,1-3H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate?
2-(1-adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate has a molecular weight of 514.66 g/mol, XLogP of 6.54, 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-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate is sourced from PubChem (CID 58108251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).