1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)

C63H67F3O13S4 — CID 157455160

IUPAC1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)
SMILESCC12CCC(C(=O)OCCS(=O)(=O)[O-])(OC1=O)C2(C)C.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C15H21F3O6S.C12H18O7S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)8-13;1-10(2)11(3)4-5-12(10,19-8(11)13)9(14)18-6-7-20(15,16)17/h2*1-15H;9-11,20H,1-8H2,(H,21,22,23);4-7H2,1-3H3,(H,15,16,17)/q2*+1;;/p-2
InChIKeyBTGNXAWKGQJLPH-UHFFFAOYSA-L
MW1217.48 g/mol
LogP11.49
Rot. Bonds16

About 1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)

1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium) (PubChem CID 157455160) has the molecular formula C63H67F3O13S4 and a molecular weight of 1217.48 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium).

Molecular Properties

Compound Name1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)
PubChem CID157455160
Molecular FormulaC63H67F3O13S4
Molecular Weight1217.48 g/mol
Exact Mass1216.34
IUPAC Name1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)
SMILESCC12CCC(C(=O)OCCS(=O)(=O)[O-])(OC1=O)C2(C)C.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C15H21F3O6S.C12H18O7S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)8-13;1-10(2)11(3)4-5-12(10,19-8(11)13)9(14)18-6-7-20(15,16)17/h2*1-15H;9-11,20H,1-8H2,(H,21,22,23);4-7H2,1-3H3,(H,15,16,17)/q2*+1;;/p-2
InChIKeyBTGNXAWKGQJLPH-UHFFFAOYSA-L
XLogP11.49
TPSA213.53 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.48
LogP ≤ 511.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium) 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 1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)?
The IUPAC name of 1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium) (CID 157455160) is 1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium).
What is the SMILES notation for 1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)?
The canonical SMILES for 1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium) is CC12CCC(C(=O)OCCS(=O)(=O)[O-])(OC1=O)C2(C)C.O=C(OCCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)?
The InChIKey is BTGNXAWKGQJLPH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C15H21F3O6S.C12H18O7S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-11(15(17,18)25(21,22)23)1-2-24-12(19)13-4-9-3-10(5-13)7-14(20,6-9)8-13;1-10(2)11(3)4-5-12(10,19-8(11)13)9(14)18-6-7-20(15,16)17/h2*1-15H;9-11,20H,1-8H2,(H,21,22,23);4-7H2,1-3H3,(H,15,16,17)/q2*+1;;/p-2.
What are the key properties of 1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium)?
1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium) has a molecular weight of 1217.48 g/mol, XLogP of 11.49, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyethanesulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 157455160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).