2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane

C26H34F6O5S2 — CID 123590412

IUPAC2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane
SMILESCC(C)(OC(=O)CCSc1ccc(OS(=O)(=O)F)cc1)C12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)CF
InChIInChI=1S/C22H29FO5S2.C4H5F5/c1-21(2,22-12-15-9-16(13-22)11-17(10-15)14-22)27-20(24)7-8-29-19-5-3-18(4-6-19)28-30(23,25)26;1-3(6,7)4(8,9)2-5/h3-6,15-17H,7-14H2,1-2H3;2H2,1H3
InChIKeyDZCNMPGRAMZZMS-UHFFFAOYSA-N
MW604.68 g/mol
LogP7.55
Rot. Bonds10

About 2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane

2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane (PubChem CID 123590412) has the molecular formula C26H34F6O5S2 and a molecular weight of 604.68 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane
PubChem CID123590412
Molecular FormulaC26H34F6O5S2
Molecular Weight604.68 g/mol
Exact Mass604.18
IUPAC Name2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane
SMILESCC(C)(OC(=O)CCSc1ccc(OS(=O)(=O)F)cc1)C12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)CF
InChIInChI=1S/C22H29FO5S2.C4H5F5/c1-21(2,22-12-15-9-16(13-22)11-17(10-15)14-22)27-20(24)7-8-29-19-5-3-18(4-6-19)28-30(23,25)26;1-3(6,7)4(8,9)2-5/h3-6,15-17H,7-14H2,1-2H3;2H2,1H3
InChIKeyDZCNMPGRAMZZMS-UHFFFAOYSA-N
XLogP7.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.68
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane (CID 123590412) is 2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane is CC(C)(OC(=O)CCSc1ccc(OS(=O)(=O)F)cc1)C12CC3CC(CC(C3)C1)C2.CC(F)(F)C(F)(F)CF.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane?
The InChIKey is DZCNMPGRAMZZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FO5S2.C4H5F5/c1-21(2,22-12-15-9-16(13-22)11-17(10-15)14-22)27-20(24)7-8-29-19-5-3-18(4-6-19)28-30(23,25)26;1-3(6,7)4(8,9)2-5/h3-6,15-17H,7-14H2,1-2H3;2H2,1H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane?
2-(1-adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane has a molecular weight of 604.68 g/mol, XLogP of 7.55, 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 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane is sourced from PubChem (CID 123590412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).