2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane

C40H47F3O6S2 — CID 88851142

IUPAC2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane
SMILESFS(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OC(COCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2)C1CC2CCC1C2
InChIInChI=1S/C22H32F2O6S.C18H15FS/c23-22(24,31(26,27)28)12-29-11-19(30-20(25)18-7-13-1-2-17(18)6-13)21-8-14-3-15(9-21)5-16(4-14)10-21;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-19H,1-12H2,(H,26,27,28);1-15H
InChIKeyAMGIJEADEBTZHR-UHFFFAOYSA-N
MW744.94 g/mol
LogP9.90
Rot. Bonds11

About 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane

2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane (PubChem CID 88851142) has the molecular formula C40H47F3O6S2 and a molecular weight of 744.94 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane
PubChem CID88851142
Molecular FormulaC40H47F3O6S2
Molecular Weight744.94 g/mol
Exact Mass744.28
IUPAC Name2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane
SMILESFS(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OC(COCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2)C1CC2CCC1C2
InChIInChI=1S/C22H32F2O6S.C18H15FS/c23-22(24,31(26,27)28)12-29-11-19(30-20(25)18-7-13-1-2-17(18)6-13)21-8-14-3-15(9-21)5-16(4-14)10-21;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-19H,1-12H2,(H,26,27,28);1-15H
InChIKeyAMGIJEADEBTZHR-UHFFFAOYSA-N
XLogP9.90
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane 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-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane?
The IUPAC name of 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane (CID 88851142) is 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane.
What is the SMILES notation for 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane?
The canonical SMILES for 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane is FS(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OC(COCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2)C1CC2CCC1C2.
What is the InChIKey of 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane?
The InChIKey is AMGIJEADEBTZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O6S.C18H15FS/c23-22(24,31(26,27)28)12-29-11-19(30-20(25)18-7-13-1-2-17(18)6-13)21-8-14-3-15(9-21)5-16(4-14)10-21;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-19H,1-12H2,(H,26,27,28);1-15H.
What are the key properties of 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane?
2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane has a molecular weight of 744.94 g/mol, XLogP of 9.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;fluoro(triphenyl)-λ4-sulfane is sourced from PubChem (CID 88851142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).