[dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate

C14H22O6S2 — CID 139649411

IUPAC[dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate
SMILESCC(C)(C)OC(=O)Oc1ccc(S(C)(C)OS(C)(=O)=O)cc1
InChIInChI=1S/C14H22O6S2/c1-14(2,3)19-13(15)18-11-7-9-12(10-8-11)21(4,5)20-22(6,16)17/h7-10H,1-6H3
InChIKeyQLBZCAUFGAVSHU-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.31
Rot. Bonds4

About [dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate

[dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate (PubChem CID 139649411) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate.

Molecular Properties

Compound Name[dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate
PubChem CID139649411
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC Name[dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate
SMILESCC(C)(C)OC(=O)Oc1ccc(S(C)(C)OS(C)(=O)=O)cc1
InChIInChI=1S/C14H22O6S2/c1-14(2,3)19-13(15)18-11-7-9-12(10-8-11)21(4,5)20-22(6,16)17/h7-10H,1-6H3
InChIKeyQLBZCAUFGAVSHU-UHFFFAOYSA-N
XLogP3.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
[bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate
CID 57092327
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
bis(4-methylsulfonylphenyl) carbonate
CID 139898896
(2,3,4,5,6-pentafluorophenyl)sulfonyl-[tris[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl]oxidanium
CID 57005930
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
[4-(4-acetyloxyphenyl)sulfonylphenyl] acetate;tert-butyl [4-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfonylphenyl] carbonate;1-prop-2-enoxy-4-(4-prop-2-enoxyphenyl)sulfonylbenzene
CID 161158431
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670

Frequently Asked Questions

What is the IUPAC name of [dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate?
The IUPAC name of [dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate (CID 139649411) is [dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate.
What is the SMILES notation for [dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate?
The canonical SMILES for [dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate is CC(C)(C)OC(=O)Oc1ccc(S(C)(C)OS(C)(=O)=O)cc1.
What is the InChIKey of [dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate?
The InChIKey is QLBZCAUFGAVSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S2/c1-14(2,3)19-13(15)18-11-7-9-12(10-8-11)21(4,5)20-22(6,16)17/h7-10H,1-6H3.
What are the key properties of [dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate?
[dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate has a molecular weight of 350.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-λ4-sulfanyl] methanesulfonate is sourced from PubChem (CID 139649411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).