2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane

C30H34F2O5S2 — CID 87657524

IUPAC2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane
SMILESCS(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(CC1CC2CCC1C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C19H18S.C11H16F2O5S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;12-11(13,19(15,16)17)6-18-10(14)5-9-4-7-1-2-8(9)3-7/h2-16H,1H3;7-9H,1-6H2,(H,15,16,17)
InChIKeyMOXXTHJFMIBHLT-UHFFFAOYSA-N
MW576.73 g/mol
LogP7.43
Rot. Bonds8

About 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane

2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane (PubChem CID 87657524) has the molecular formula C30H34F2O5S2 and a molecular weight of 576.73 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane
PubChem CID87657524
Molecular FormulaC30H34F2O5S2
Molecular Weight576.73 g/mol
Exact Mass576.18
IUPAC Name2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane
SMILESCS(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(CC1CC2CCC1C2)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C19H18S.C11H16F2O5S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;12-11(13,19(15,16)17)6-18-10(14)5-9-4-7-1-2-8(9)3-7/h2-16H,1H3;7-9H,1-6H2,(H,15,16,17)
InChIKeyMOXXTHJFMIBHLT-UHFFFAOYSA-N
XLogP7.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(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-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane (CID 87657524) is 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane is CS(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(CC1CC2CCC1C2)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane?
The InChIKey is MOXXTHJFMIBHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18S.C11H16F2O5S/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;12-11(13,19(15,16)17)6-18-10(14)5-9-4-7-1-2-8(9)3-7/h2-16H,1H3;7-9H,1-6H2,(H,15,16,17).
What are the key properties of 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane?
2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane has a molecular weight of 576.73 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-1,1-difluoroethanesulfonic acid;methyl(triphenyl)-λ4-sulfane is sourced from PubChem (CID 87657524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).