bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium

C38H54O12S4 — CID 172852653

IUPACbis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.COC(=O)Oc1ccc([S+](C)C)cc1.C[S+](C)c1ccc(O)cc1
InChIInChI=1S/2C10H16O4S.C10H13O3S.C8H10OS/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-12-10(11)13-8-4-6-9(7-5-8)14(2)3;1-10(2)8-5-3-7(9)4-6-8/h2*7H,3-6H2,1-2H3,(H,12,13,14);4-7H,1-3H3;3-6H,1-2H3/q;;+1;/p-1
InChIKeyYGULGDPGVKUEFW-UHFFFAOYSA-M
MW831.11 g/mol
LogP5.55
Rot. Bonds7

About bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium

bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium (PubChem CID 172852653) has the molecular formula C38H54O12S4 and a molecular weight of 831.11 g/mol. Its IUPAC name is bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium.

Molecular Properties

Compound Namebis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium
PubChem CID172852653
Molecular FormulaC38H54O12S4
Molecular Weight831.11 g/mol
Exact Mass830.25
IUPAC Namebis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium
SMILESCC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.COC(=O)Oc1ccc([S+](C)C)cc1.C[S+](C)c1ccc(O)cc1
InChIInChI=1S/2C10H16O4S.C10H13O3S.C8H10OS/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-12-10(11)13-8-4-6-9(7-5-8)14(2)3;1-10(2)8-5-3-7(9)4-6-8/h2*7H,3-6H2,1-2H3,(H,12,13,14);4-7H,1-3H3;3-6H,1-2H3/q;;+1;/p-1
InChIKeyYGULGDPGVKUEFW-UHFFFAOYSA-M
XLogP5.55
TPSA204.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.11
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', '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;tetramethylazanium
CID 87130560
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 23114472
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;piperazine
CID 25085712
cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 18548021
bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate)
CID 139195210
(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 18548050
bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 23114451
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;2-oxopentyl-di(propan-2-yl)sulfanium
CID 18548092
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
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium
CID 139201811
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tris(2,4,6-triethoxyphenyl)sulfanium
CID 161131614
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium
CID 87901251

Frequently Asked Questions

What is the IUPAC name of bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium?
The IUPAC name of bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium (CID 172852653) is bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium.
What is the SMILES notation for bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium?
The canonical SMILES for bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.COC(=O)Oc1ccc([S+](C)C)cc1.C[S+](C)c1ccc(O)cc1.
What is the InChIKey of bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium?
The InChIKey is YGULGDPGVKUEFW-UHFFFAOYSA-M. The full InChI is InChI=1S/2C10H16O4S.C10H13O3S.C8H10OS/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-12-10(11)13-8-4-6-9(7-5-8)14(2)3;1-10(2)8-5-3-7(9)4-6-8/h2*7H,3-6H2,1-2H3,(H,12,13,14);4-7H,1-3H3;3-6H,1-2H3/q;;+1;/p-1.
What are the key properties of bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium?
bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium has a molecular weight of 831.11 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate);(4-hydroxyphenyl)-dimethylsulfanium;(4-methoxycarbonyloxyphenyl)-dimethylsulfanium is sourced from PubChem (CID 172852653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).