bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium

C32H39O6S+ — CID 164717689

IUPACbis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2cc(C)c(OC(=O)OC(C)(C)C)c(C)c2)cc(C)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C32H39O6S/c1-20-16-25(17-21(2)27(20)35-29(33)37-31(5,6)7)39(24-14-12-11-13-15-24)26-18-22(3)28(23(4)19-26)36-30(34)38-32(8,9)10/h11-19H,1-10H3/q+1
InChIKeyAAHOGEGYKRPCNR-UHFFFAOYSA-N
MW551.73 g/mol
LogP8.64
Rot. Bonds5

About bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium

bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium (PubChem CID 164717689) has the molecular formula C32H39O6S+ and a molecular weight of 551.73 g/mol. Its IUPAC name is bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium.

Molecular Properties

Compound Namebis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
PubChem CID164717689
Molecular FormulaC32H39O6S+
Molecular Weight551.73 g/mol
Exact Mass551.25
IUPAC Namebis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2cc(C)c(OC(=O)OC(C)(C)C)c(C)c2)cc(C)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C32H39O6S/c1-20-16-25(17-21(2)27(20)35-29(33)37-31(5,6)7)39(24-14-12-11-13-15-24)26-18-22(3)28(23(4)19-26)36-30(34)38-32(8,9)10/h11-19H,1-10H3/q+1
InChIKeyAAHOGEGYKRPCNR-UHFFFAOYSA-N
XLogP8.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017415
tris[3,5-dimethyl-4-(2-methylbutan-2-yloxycarbonyloxy)phenyl]sulfanium
CID 164717685
[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 171591123
(4-bromo-2,6-dimethylphenyl) tert-butyl carbonate
CID 67213327
tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate
CID 163440793
[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 59435129
(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 158522075
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 156683866
[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
[4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017261
(4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane
CID 91381776
bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium
CID 59503276

Frequently Asked Questions

What is the IUPAC name of bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium?
The IUPAC name of bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium (CID 164717689) is bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium.
What is the SMILES notation for bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium?
The canonical SMILES for bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium is Cc1cc([S+](c2ccccc2)c2cc(C)c(OC(=O)OC(C)(C)C)c(C)c2)cc(C)c1OC(=O)OC(C)(C)C.
What is the InChIKey of bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium?
The InChIKey is AAHOGEGYKRPCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39O6S/c1-20-16-25(17-21(2)27(20)35-29(33)37-31(5,6)7)39(24-14-12-11-13-15-24)26-18-22(3)28(23(4)19-26)36-30(34)38-32(8,9)10/h11-19H,1-10H3/q+1.
What are the key properties of bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium?
bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium has a molecular weight of 551.73 g/mol, XLogP of 8.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium is sourced from PubChem (CID 164717689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).