2-(1-adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate

C25H30F6O5S2 — CID 89393948

IUPAC2-(1-adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(SCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H30F6O5S2/c1-21(2,23-11-15-8-16(12-23)10-17(9-15)13-23)35-20(32)14-37-19-6-4-18(5-7-19)36-38(33,34)25(30,31)24(28,29)22(3,26)27/h4-7,15-17H,8-14H2,1-3H3
InChIKeyLNMZKDOBFSPBMW-UHFFFAOYSA-N
MW588.63 g/mol
LogP6.91
Rot. Bonds10

About 2-(1-adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate

2-(1-adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate (PubChem CID 89393948) has the molecular formula C25H30F6O5S2 and a molecular weight of 588.63 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate
PubChem CID89393948
Molecular FormulaC25H30F6O5S2
Molecular Weight588.63 g/mol
Exact Mass588.14
IUPAC Name2-(1-adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(SCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H30F6O5S2/c1-21(2,23-11-15-8-16(12-23)10-17(9-15)13-23)35-20(32)14-37-19-6-4-18(5-7-19)36-38(33,34)25(30,31)24(28,29)22(3,26)27/h4-7,15-17H,8-14H2,1-3H3
InChIKeyLNMZKDOBFSPBMW-UHFFFAOYSA-N
XLogP6.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 56.91
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 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate (CID 89393948) is 2-(1-adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(SCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate?
The InChIKey is LNMZKDOBFSPBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F6O5S2/c1-21(2,23-11-15-8-16(12-23)10-17(9-15)13-23)35-20(32)14-37-19-6-4-18(5-7-19)36-38(33,34)25(30,31)24(28,29)22(3,26)27/h4-7,15-17H,8-14H2,1-3H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate?
2-(1-adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate has a molecular weight of 588.63 g/mol, XLogP of 6.91, 10 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 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate is sourced from PubChem (CID 89393948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).