4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium

C35H37F6O6S3+ — CID 86652132

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H22F6O6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2-13(30(25,26)16(18,19)20)31(27,28)17(21,22)23)29-14(24)15-6-10-3-11(7-15)5-12(4-10)8-15/h1-15H;9-13H,2-8H2,1H3/q+1;
InChIKeyODNNTTBXOCOPLL-UHFFFAOYSA-N
MW763.86 g/mol
LogP8.50
Rot. Bonds9

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium

4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium (PubChem CID 86652132) has the molecular formula C35H37F6O6S3+ and a molecular weight of 763.86 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium
PubChem CID86652132
Molecular FormulaC35H37F6O6S3+
Molecular Weight763.86 g/mol
Exact Mass763.17
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H22F6O6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2-13(30(25,26)16(18,19)20)31(27,28)17(21,22)23)29-14(24)15-6-10-3-11(7-15)5-12(4-10)8-15/h1-15H;9-13H,2-8H2,1H3/q+1;
InChIKeyODNNTTBXOCOPLL-UHFFFAOYSA-N
XLogP8.50
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.86
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium (CID 86652132) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium is CC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium?
The InChIKey is ODNNTTBXOCOPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C17H22F6O6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2-13(30(25,26)16(18,19)20)31(27,28)17(21,22)23)29-14(24)15-6-10-3-11(7-15)5-12(4-10)8-15/h1-15H;9-13H,2-8H2,1H3/q+1;.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium has a molecular weight of 763.86 g/mol, XLogP of 8.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl adamantane-1-carboxylate;triphenylsulfanium is sourced from PubChem (CID 86652132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).