[tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C43H54O13S2 — CID 139752136

IUPAC[tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(C)(C)OC(=O)Oc1cccc(S(OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)(c2cccc(OC(=O)OC(C)(C)C)c2)c2cccc(OC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C43H54O13S2/c1-39(2,3)53-36(45)50-29-15-12-18-32(24-29)58(33-19-13-16-30(25-33)51-37(46)54-40(4,5)6,34-20-14-17-31(26-34)52-38(47)55-41(7,8)9)56-57(48,49)27-43-22-21-28(23-35(43)44)42(43,10)11/h12-20,24-26,28H,21-23,27H2,1-11H3
InChIKeyGYCFARLFZWQSIG-UHFFFAOYSA-N
MW843.03 g/mol
LogP10.57
Rot. Bonds10

About [tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 139752136) has the molecular formula C43H54O13S2 and a molecular weight of 843.03 g/mol. Its IUPAC name is [tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID139752136
Molecular FormulaC43H54O13S2
Molecular Weight843.03 g/mol
Exact Mass842.30
IUPAC Name[tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(C)(C)OC(=O)Oc1cccc(S(OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)(c2cccc(OC(=O)OC(C)(C)C)c2)c2cccc(OC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C43H54O13S2/c1-39(2,3)53-36(45)50-29-15-12-18-32(24-29)58(33-19-13-16-30(25-33)51-37(46)54-40(4,5)6,34-20-14-17-31(26-34)52-38(47)55-41(7,8)9)56-57(48,49)27-43-22-21-28(23-35(43)44)42(43,10)11/h12-20,24-26,28H,21-23,27H2,1-11H3
InChIKeyGYCFARLFZWQSIG-UHFFFAOYSA-N
XLogP10.57
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.03
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 139752136) is [tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC(C)(C)OC(=O)Oc1cccc(S(OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)(c2cccc(OC(=O)OC(C)(C)C)c2)c2cccc(OC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of [tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is GYCFARLFZWQSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54O13S2/c1-39(2,3)53-36(45)50-29-15-12-18-32(24-29)58(33-19-13-16-30(25-33)51-37(46)54-40(4,5)6,34-20-14-17-31(26-34)52-38(47)55-41(7,8)9)56-57(48,49)27-43-22-21-28(23-35(43)44)42(43,10)11/h12-20,24-26,28H,21-23,27H2,1-11H3.
What are the key properties of [tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 843.03 g/mol, XLogP of 10.57, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [tris[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 139752136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).