(3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate)

C43H52F6N2O14S3 — CID 157460800

IUPAC(3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate)
SMILESCC12CCC(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])(OC1=O)C2(C)C.CC12CCC(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])(OC1=O)C2(C)C.Cc1ccc([SH+]c2ccccc2)cc1C.c1c[nH+]c[nH]1
InChIInChI=1S/C14H14S.2C13H17F3O7S.C3H4N2/c1-11-8-9-14(10-12(11)2)15-13-6-4-3-5-7-13;2*1-10(2)11(3)4-5-12(10,23-8(11)17)9(18)22-6-7(14)13(15,16)24(19,20)21;1-2-5-3-4-1/h3-10H,1-2H3;2*7H,4-6H2,1-3H3,(H,19,20,21);1-3H,(H,4,5)
InChIKeyBTWZAYUVDPKVDJ-UHFFFAOYSA-N
MW1031.08 g/mol
LogP5.62
Rot. Bonds12

About (3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate)

(3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate) (PubChem CID 157460800) has the molecular formula C43H52F6N2O14S3 and a molecular weight of 1031.08 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate).

Molecular Properties

Compound Name(3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate)
PubChem CID157460800
Molecular FormulaC43H52F6N2O14S3
Molecular Weight1031.08 g/mol
Exact Mass1030.25
IUPAC Name(3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate)
SMILESCC12CCC(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])(OC1=O)C2(C)C.CC12CCC(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])(OC1=O)C2(C)C.Cc1ccc([SH+]c2ccccc2)cc1C.c1c[nH+]c[nH]1
InChIInChI=1S/C14H14S.2C13H17F3O7S.C3H4N2/c1-11-8-9-14(10-12(11)2)15-13-6-4-3-5-7-13;2*1-10(2)11(3)4-5-12(10,23-8(11)17)9(18)22-6-7(14)13(15,16)24(19,20)21;1-2-5-3-4-1/h3-10H,1-2H3;2*7H,4-6H2,1-3H3,(H,19,20,21);1-3H,(H,4,5)
InChIKeyBTWZAYUVDPKVDJ-UHFFFAOYSA-N
XLogP5.62
TPSA249.53 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.08
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate) 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 (3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate)?
The IUPAC name of (3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate) (CID 157460800) is (3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate).
What is the SMILES notation for (3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate)?
The canonical SMILES for (3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate) is CC12CCC(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])(OC1=O)C2(C)C.CC12CCC(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])(OC1=O)C2(C)C.Cc1ccc([SH+]c2ccccc2)cc1C.c1c[nH+]c[nH]1.
What is the InChIKey of (3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate)?
The InChIKey is BTWZAYUVDPKVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S.2C13H17F3O7S.C3H4N2/c1-11-8-9-14(10-12(11)2)15-13-6-4-3-5-7-13;2*1-10(2)11(3)4-5-12(10,23-8(11)17)9(18)22-6-7(14)13(15,16)24(19,20)21;1-2-5-3-4-1/h3-10H,1-2H3;2*7H,4-6H2,1-3H3,(H,19,20,21);1-3H,(H,4,5).
What are the key properties of (3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate)?
(3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate) has a molecular weight of 1031.08 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-phenylsulfanium;1H-imidazol-3-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate) is sourced from PubChem (CID 157460800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).