(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium

C40H54O4S2 — CID 159051016

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCCCCCCCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C10H16O4S/c1-2-3-4-5-6-7-8-9-10-13-18-27-23-25-30(26-24-27)31(28-19-14-11-15-20-28)29-21-16-12-17-22-29;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h11-12,14-17,19-26H,2-10,13,18H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyJXGONWWVTVGLLB-UHFFFAOYSA-M
MW663.00 g/mol
LogP10.17
Rot. Bonds16

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium (PubChem CID 159051016) has the molecular formula C40H54O4S2 and a molecular weight of 663.00 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium
PubChem CID159051016
Molecular FormulaC40H54O4S2
Molecular Weight663.00 g/mol
Exact Mass662.35
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCCCCCCCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H39S.C10H16O4S/c1-2-3-4-5-6-7-8-9-10-13-18-27-23-25-30(26-24-27)31(28-19-14-11-15-20-28)29-21-16-12-17-22-29;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h11-12,14-17,19-26H,2-10,13,18H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyJXGONWWVTVGLLB-UHFFFAOYSA-M
XLogP10.17
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.00
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium
CID 157333387
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 23114472
bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 22599126
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium
CID 87901251
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560
bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 159523688
2-butyl-3-methyl-1H-imidazol-3-ium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 87221643
bis(4-hexylphenyl)-phenylsulfanium
CID 157117757
difluoromethanesulfonate;(4-nonylphenyl)-diphenylsulfanium
CID 159227547
2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 161186188
2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 71623114
bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 23114451

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium (CID 159051016) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCCCCCCCCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium?
The InChIKey is JXGONWWVTVGLLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39S.C10H16O4S/c1-2-3-4-5-6-7-8-9-10-13-18-27-23-25-30(26-24-27)31(28-19-14-11-15-20-28)29-21-16-12-17-22-29;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h11-12,14-17,19-26H,2-10,13,18H2,1H3;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;(4-dodecylphenyl)-diphenylsulfanium?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium has a molecular weight of 663.00 g/mol, XLogP of 10.17, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium is sourced from PubChem (CID 159051016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).