(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium

C34H34O4S3 — CID 87901251

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.c1ccc(Sc2ccccc2[S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H19S2.C10H16O4S/c1-4-12-20(13-5-1)25-23-18-10-11-19-24(23)26(21-14-6-2-7-15-21)22-16-8-3-9-17-22;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-19H;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyJHGYTLLABZJFNN-UHFFFAOYSA-M
MW602.84 g/mol
LogP7.86
Rot. Bonds7

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium (PubChem CID 87901251) has the molecular formula C34H34O4S3 and a molecular weight of 602.84 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium
PubChem CID87901251
Molecular FormulaC34H34O4S3
Molecular Weight602.84 g/mol
Exact Mass602.16
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.c1ccc(Sc2ccccc2[S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H19S2.C10H16O4S/c1-4-12-20(13-5-1)25-23-18-10-11-19-24(23)26(21-14-6-2-7-15-21)22-16-8-3-9-17-22;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-19H;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyJHGYTLLABZJFNN-UHFFFAOYSA-M
XLogP7.86
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.84
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium (CID 87901251) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.c1ccc(Sc2ccccc2[S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium?
The InChIKey is JHGYTLLABZJFNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19S2.C10H16O4S/c1-4-12-20(13-5-1)25-23-18-10-11-19-24(23)26(21-14-6-2-7-15-21)22-16-8-3-9-17-22;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-19H;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium has a molecular weight of 602.84 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium is sourced from PubChem (CID 87901251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).