[4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate

C35H36F6O6S3 — CID 87246900

IUPAC[4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate
SMILESCC(CC(S(c1ccccc1)(c1ccccc1)c1ccccc1)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H36F6O6S3/c1-24(47-31(42)32-21-25-17-26(22-32)19-27(18-25)23-32)20-33(49(43,44)34(36,37)38,50(45,46)35(39,40)41)48(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-16,24-27H,17-23H2,1H3
InChIKeyIRDQGVNPJDQEER-UHFFFAOYSA-N
MW762.86 g/mol
LogP9.03
Rot. Bonds10

About [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate

[4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate (PubChem CID 87246900) has the molecular formula C35H36F6O6S3 and a molecular weight of 762.86 g/mol. Its IUPAC name is [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate
PubChem CID87246900
Molecular FormulaC35H36F6O6S3
Molecular Weight762.86 g/mol
Exact Mass762.16
IUPAC Name[4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate
SMILESCC(CC(S(c1ccccc1)(c1ccccc1)c1ccccc1)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H36F6O6S3/c1-24(47-31(42)32-21-25-17-26(22-32)19-27(18-25)23-32)20-33(49(43,44)34(36,37)38,50(45,46)35(39,40)41)48(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-16,24-27H,17-23H2,1H3
InChIKeyIRDQGVNPJDQEER-UHFFFAOYSA-N
XLogP9.03
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.86
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate (CID 87246900) is [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate is CC(CC(S(c1ccccc1)(c1ccccc1)c1ccccc1)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate?
The InChIKey is IRDQGVNPJDQEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F6O6S3/c1-24(47-31(42)32-21-25-17-26(22-32)19-27(18-25)23-32)20-33(49(43,44)34(36,37)38,50(45,46)35(39,40)41)48(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-16,24-27H,17-23H2,1H3.
What are the key properties of [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate?
[4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate has a molecular weight of 762.86 g/mol, XLogP of 9.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis(trifluoromethylsulfonyl)-4-(triphenyl-λ4-sulfanyl)butan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 87246900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).