bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C40H50O10S2 — CID 159523688

IUPACbis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(C)(C)OC(=O)COc1cccc([S+](c2ccccc2)c2cccc(OCC(=O)OC(C)(C)C)c2)c1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2
InChIInChI=1S/C30H35O6S.C10H16O4S/c1-29(2,3)35-27(31)20-33-22-12-10-16-25(18-22)37(24-14-8-7-9-15-24)26-17-11-13-23(19-26)34-21-28(32)36-30(4,5)6;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7-19H,20-21H2,1-6H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyMCCWPGNGSPXXGD-UHFFFAOYSA-M
MW754.96 g/mol
LogP7.15
Rot. Bonds11

About bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 159523688) has the molecular formula C40H50O10S2 and a molecular weight of 754.96 g/mol. Its IUPAC name is bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Namebis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID159523688
Molecular FormulaC40H50O10S2
Molecular Weight754.96 g/mol
Exact Mass754.28
IUPAC Namebis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(C)(C)OC(=O)COc1cccc([S+](c2ccccc2)c2cccc(OCC(=O)OC(C)(C)C)c2)c1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2
InChIInChI=1S/C30H35O6S.C10H16O4S/c1-29(2,3)35-27(31)20-33-22-12-10-16-25(18-22)37(24-14-8-7-9-15-24)26-17-11-13-23(19-26)34-21-28(32)36-30(4,5)6;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7-19H,20-21H2,1-6H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
InChIKeyMCCWPGNGSPXXGD-UHFFFAOYSA-M
XLogP7.15
TPSA145.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.96
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of 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) is bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC(C)(C)OC(=O)COc1cccc([S+](c2ccccc2)c2cccc(OCC(=O)OC(C)(C)C)c2)c1.CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.
What is the InChIKey of bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is MCCWPGNGSPXXGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35O6S.C10H16O4S/c1-29(2,3)35-27(31)20-33-22-12-10-16-25(18-22)37(24-14-8-7-9-15-24)26-17-11-13-23(19-26)34-21-28(32)36-30(4,5)6;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7-19H,20-21H2,1-6H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1.
What are the key properties of bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 754.96 g/mol, XLogP of 7.15, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 159523688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).