hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium

C47H50O8S2 — CID 162250534

IUPAChydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])O.O=C([O-])O
InChIInChI=1S/C23H25OS.C22H23OS.2CH2O3/c1-2-3-10-19-24-20-15-17-23(18-16-20)25(21-11-6-4-7-12-21)22-13-8-5-9-14-22;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*2-1(3)4/h4-9,11-18H,2-3,10,19H2,1H3;4-17H,1-3H3;2*(H2,2,3,4)/q2*+1;;/p-2
InChIKeyZXXTXZZKWYJLOO-UHFFFAOYSA-L
MW807.04 g/mol
LogP10.09
Rot. Bonds12

About hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium

hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium (PubChem CID 162250534) has the molecular formula C47H50O8S2 and a molecular weight of 807.04 g/mol. Its IUPAC name is hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium.

Molecular Properties

Compound Namehydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
PubChem CID162250534
Molecular FormulaC47H50O8S2
Molecular Weight807.04 g/mol
Exact Mass806.29
IUPAC Namehydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])O.O=C([O-])O
InChIInChI=1S/C23H25OS.C22H23OS.2CH2O3/c1-2-3-10-19-24-20-15-17-23(18-16-20)25(21-11-6-4-7-12-21)22-13-8-5-9-14-22;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*2-1(3)4/h4-9,11-18H,2-3,10,19H2,1H3;4-17H,1-3H3;2*(H2,2,3,4)/q2*+1;;/p-2
InChIKeyZXXTXZZKWYJLOO-UHFFFAOYSA-L
XLogP10.09
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.04
LogP ≤ 510.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diphenyl-(4-undecoxyphenyl)sulfanium acetate
CID 162330387
hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium
CID 161198618
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
butanoate;(4-pentoxyphenyl)-diphenylsulfanium
CID 158869247
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium;(4-butoxyphenyl)-diphenylsulfanium;(4-cyclohexylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 159162690
bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate
CID 22342239
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
acetic acid;butoxybenzene
CID 162338086
(4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium
CID 58332389
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394

Frequently Asked Questions

What is the IUPAC name of hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium?
The IUPAC name of hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium (CID 162250534) is hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium.
What is the SMILES notation for hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium?
The canonical SMILES for hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])O.O=C([O-])O.
What is the InChIKey of hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium?
The InChIKey is ZXXTXZZKWYJLOO-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H25OS.C22H23OS.2CH2O3/c1-2-3-10-19-24-20-15-17-23(18-16-20)25(21-11-6-4-7-12-21)22-13-8-5-9-14-22;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*2-1(3)4/h4-9,11-18H,2-3,10,19H2,1H3;4-17H,1-3H3;2*(H2,2,3,4)/q2*+1;;/p-2.
What are the key properties of hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium?
hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium has a molecular weight of 807.04 g/mol, XLogP of 10.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium is sourced from PubChem (CID 162250534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).