[2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate

C43H48F2O5S2 — CID 87452830

IUPAC[2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
SMILESO=C(OCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)(c1ccccc1)(c1ccccc1)C1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H48F2O5S2/c44-43(45,32-49-41(46)42-29-33-26-34(30-42)28-35(27-33)31-42)51(47,48)50-52(36-16-6-1-7-17-36,37-18-8-2-9-19-37,38-20-10-3-11-21-38,39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-4,6-13,16-23,33-35,40H,5,14-15,24-32H2
InChIKeyQIIKQZUOIRXIEK-UHFFFAOYSA-N
MW746.98 g/mol
LogP11.05
Rot. Bonds11

About [2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate

[2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate (PubChem CID 87452830) has the molecular formula C43H48F2O5S2 and a molecular weight of 746.98 g/mol. Its IUPAC name is [2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
PubChem CID87452830
Molecular FormulaC43H48F2O5S2
Molecular Weight746.98 g/mol
Exact Mass746.29
IUPAC Name[2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
SMILESO=C(OCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)(c1ccccc1)(c1ccccc1)C1CCCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H48F2O5S2/c44-43(45,32-49-41(46)42-29-33-26-34(30-42)28-35(27-33)31-42)51(47,48)50-52(36-16-6-1-7-17-36,37-18-8-2-9-19-37,38-20-10-3-11-21-38,39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-4,6-13,16-23,33-35,40H,5,14-15,24-32H2
InChIKeyQIIKQZUOIRXIEK-UHFFFAOYSA-N
XLogP11.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Triphenylsulfonium (3-hydroxytricyclo[3.3.1.13,7]decane-1-methoxycarbonyl)difluoromethane sulfonate
CID 75607088
5,5-Difluoro-5-(phenylsulfonyl)pentyl (3r,5r,7r)-adamantane-1-carboxylate
CID 163297694
Triphenylsulfonium 4-oxo-1-adamantyloxycarbonyldifluoromethanesulfonate
CID 21111909
Triphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 25229891
Triphenylsulfonium ((1-adamantyl)methoxycarbonyl)difluoromethanesulfonate
CID 44224732
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 51050702
[[2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112884
TPS-3-OH-Ad-DFMS
CID 66524228
1-Adamantylmethyl 2,2-difluoro-3-(triphenyl-lambda4-sulfanyl)propanoate
CID 66899081
[2,2-Difluoro-1-(triphenyl-lambda4-sulfanyl)ethyl] adamantane-1-carboxylate
CID 67529873
4-Tert-butylphenyldiphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 86632755
Triphenylsulfonium 2-(4-adamantanone-1-carbonyloxy)-1,1-difluoroethanesulfonate
CID 86632757

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate (CID 87452830) is [2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate is O=C(OCC(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)(c1ccccc1)(c1ccccc1)C1CCCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate?
The InChIKey is QIIKQZUOIRXIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F2O5S2/c44-43(45,32-49-41(46)42-29-33-26-34(30-42)28-35(27-33)31-42)51(47,48)50-52(36-16-6-1-7-17-36,37-18-8-2-9-19-37,38-20-10-3-11-21-38,39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-4,6-13,16-23,33-35,40H,5,14-15,24-32H2.
What are the key properties of [2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate?
[2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate has a molecular weight of 746.98 g/mol, XLogP of 11.05, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(tetraphenyl)-λ6-sulfanyl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate is sourced from PubChem (CID 87452830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).