4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate;triphenylsulfanium

C31H27F6O6S3+ — CID 86652134

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate;triphenylsulfanium
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H12F6O6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(25-11(20)9-5-3-2-4-6-9)7-10(26(21,22)12(14,15)16)27(23,24)13(17,18)19/h1-15H;2-6,8,10H,7H2,1H3/q+1;
InChIKeyVETQSWHXJQCUNN-UHFFFAOYSA-N
MW705.74 g/mol
LogP7.60
Rot. Bonds9

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate;triphenylsulfanium

4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate;triphenylsulfanium (PubChem CID 86652134) has the molecular formula C31H27F6O6S3+ and a molecular weight of 705.74 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate;triphenylsulfanium.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate;triphenylsulfanium
PubChem CID86652134
Molecular FormulaC31H27F6O6S3+
Molecular Weight705.74 g/mol
Exact Mass705.09
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate;triphenylsulfanium
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C13H12F6O6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(25-11(20)9-5-3-2-4-6-9)7-10(26(21,22)12(14,15)16)27(23,24)13(17,18)19/h1-15H;2-6,8,10H,7H2,1H3/q+1;
InChIKeyVETQSWHXJQCUNN-UHFFFAOYSA-N
XLogP7.60
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.74
LogP ≤ 57.60
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 benzoate;triphenylsulfanium?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate;triphenylsulfanium (CID 86652134) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate;triphenylsulfanium.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate;triphenylsulfanium?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate;triphenylsulfanium is CC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)c1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate;triphenylsulfanium?
The InChIKey is VETQSWHXJQCUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C13H12F6O6S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(25-11(20)9-5-3-2-4-6-9)7-10(26(21,22)12(14,15)16)27(23,24)13(17,18)19/h1-15H;2-6,8,10H,7H2,1H3/q+1;.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate;triphenylsulfanium?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl benzoate;triphenylsulfanium has a molecular weight of 705.74 g/mol, XLogP of 7.60, 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 benzoate;triphenylsulfanium is sourced from PubChem (CID 86652134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).