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

C27H34F6O5S2 — CID 58051965

IUPAC2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate
SMILESCCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(SCCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H34F6O5S2/c1-4-25(28,29)26(30,31)27(32,33)40(35,36)38-20-5-7-21(8-6-20)39-10-9-22(34)37-23(2,3)24-14-17-11-18(15-24)13-19(12-17)16-24/h5-8,17-19H,4,9-16H2,1-3H3
InChIKeyGIGDLUCJFDYFIG-UHFFFAOYSA-N
MW616.69 g/mol
LogP7.69
Rot. Bonds12

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

2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate (PubChem CID 58051965) has the molecular formula C27H34F6O5S2 and a molecular weight of 616.69 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate
PubChem CID58051965
Molecular FormulaC27H34F6O5S2
Molecular Weight616.69 g/mol
Exact Mass616.18
IUPAC Name2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate
SMILESCCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(SCCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H34F6O5S2/c1-4-25(28,29)26(30,31)27(32,33)40(35,36)38-20-5-7-21(8-6-20)39-10-9-22(34)37-23(2,3)24-14-17-11-18(15-24)13-19(12-17)16-24/h5-8,17-19H,4,9-16H2,1-3H3
InChIKeyGIGDLUCJFDYFIG-UHFFFAOYSA-N
XLogP7.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'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-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate (CID 58051965) is 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate is CCC(F)(F)C(F)(F)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-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate?
The InChIKey is GIGDLUCJFDYFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F6O5S2/c1-4-25(28,29)26(30,31)27(32,33)40(35,36)38-20-5-7-21(8-6-20)39-10-9-22(34)37-23(2,3)24-14-17-11-18(15-24)13-19(12-17)16-24/h5-8,17-19H,4,9-16H2,1-3H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate?
2-(1-adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate has a molecular weight of 616.69 g/mol, XLogP of 7.69, 12 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-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate is sourced from PubChem (CID 58051965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).