bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium

C30H35O8S+ — CID 59503276

IUPACbis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium
SMILESCC(C)(C)OC(=O)OCOc1ccc([S+](c2ccccc2)c2ccc(OCOC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C30H35O8S/c1-29(2,3)37-27(31)35-20-33-22-12-16-25(17-13-22)39(24-10-8-7-9-11-24)26-18-14-23(15-19-26)34-21-36-28(32)38-30(4,5)6/h7-19H,20-21H2,1-6H3/q+1
InChIKeyNILZPGPQONZECF-UHFFFAOYSA-N
MW555.67 g/mol
LogP7.36
Rot. Bonds9

About bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium

bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium (PubChem CID 59503276) has the molecular formula C30H35O8S+ and a molecular weight of 555.67 g/mol. Its IUPAC name is bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium.

Molecular Properties

Compound Namebis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium
PubChem CID59503276
Molecular FormulaC30H35O8S+
Molecular Weight555.67 g/mol
Exact Mass555.20
IUPAC Namebis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium
SMILESCC(C)(C)OC(=O)OCOc1ccc([S+](c2ccccc2)c2ccc(OCOC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C30H35O8S/c1-29(2,3)37-27(31)35-20-33-22-12-16-25(17-13-22)39(24-10-8-7-9-11-24)26-18-14-23(15-19-26)34-21-36-28(32)38-30(4,5)6/h7-19H,20-21H2,1-6H3/q+1
InChIKeyNILZPGPQONZECF-UHFFFAOYSA-N
XLogP7.36
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 156683866
[4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium
CID 160615561
(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22901762
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945801
[3-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22290230
benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate
CID 53245214
[4-(dimethylamino)phenyl]-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 18381187
diphenyl-[4-(propan-2-yloxymethoxy)phenyl]sulfanium
CID 59584325
hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
CID 162250534
bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 164717689
diphenyl-(4-phenylsulfanylphenyl)sulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-phenoxyphenyl)-diphenylsulfanium
CID 160777188

Frequently Asked Questions

What is the IUPAC name of bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium?
The IUPAC name of bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium (CID 59503276) is bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium.
What is the SMILES notation for bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium?
The canonical SMILES for bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium is CC(C)(C)OC(=O)OCOc1ccc([S+](c2ccccc2)c2ccc(OCOC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium?
The InChIKey is NILZPGPQONZECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35O8S/c1-29(2,3)37-27(31)35-20-33-22-12-16-25(17-13-22)39(24-10-8-7-9-11-24)26-18-14-23(15-19-26)34-21-36-28(32)38-30(4,5)6/h7-19H,20-21H2,1-6H3/q+1.
What are the key properties of bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium?
bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium has a molecular weight of 555.67 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phenyl]-phenylsulfanium is sourced from PubChem (CID 59503276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).