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

C32H39O4S2+ — CID 22593363

IUPAC(4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium
SMILESCC(C)(C)c1ccc(OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1.c1ccc([SH+]c2ccccc2)cc1
InChIInChI=1S/C20H28O4S.C12H10S/c1-18(2,3)14-6-8-16(9-7-14)24-25(22,23)13-20-11-10-15(12-17(20)21)19(20,4)5;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-9,15H,10-13H2,1-5H3;1-10H/p+1
InChIKeyJIKHCOBXFZREFK-UHFFFAOYSA-O
MW551.79 g/mol
LogP7.01
Rot. Bonds6

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

(4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium (PubChem CID 22593363) has the molecular formula C32H39O4S2+ and a molecular weight of 551.79 g/mol. Its IUPAC name is (4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium
PubChem CID22593363
Molecular FormulaC32H39O4S2+
Molecular Weight551.79 g/mol
Exact Mass551.23
IUPAC Name(4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium
SMILESCC(C)(C)c1ccc(OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1.c1ccc([SH+]c2ccccc2)cc1
InChIInChI=1S/C20H28O4S.C12H10S/c1-18(2,3)14-6-8-16(9-7-14)24-25(22,23)13-20-11-10-15(12-17(20)21)19(20,4)5;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-9,15H,10-13H2,1-5H3;1-10H/p+1
InChIKeyJIKHCOBXFZREFK-UHFFFAOYSA-O
XLogP7.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.79
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 22593402
[dihydroxy(phenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 175132930
N-(4-tert-butylphenyl)-1-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22489504
(5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentahydroxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl) [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 101412250
CID 53427530
CID 53427530
4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-2,6-diiodobenzenesulfonic acid
CID 177131525
phenacylsulfanyl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974936
(benzyl-ethyl-methyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974945
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813
(benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139974889
CID 175872146
CID 175872146
[16-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy]-6,11-dimethyltetraphenylen-1-yl] [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 139091017

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium?
The IUPAC name of (4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium (CID 22593363) is (4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium.
What is the SMILES notation for (4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium?
The canonical SMILES for (4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium is CC(C)(C)c1ccc(OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1.c1ccc([SH+]c2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium?
The InChIKey is JIKHCOBXFZREFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28O4S.C12H10S/c1-18(2,3)14-6-8-16(9-7-14)24-25(22,23)13-20-11-10-15(12-17(20)21)19(20,4)5;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-9,15H,10-13H2,1-5H3;1-10H/p+1.
What are the key properties of (4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium?
(4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium has a molecular weight of 551.79 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenylsulfanium is sourced from PubChem (CID 22593363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).