1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane

C28H40O3S2 — CID 159747454

IUPAC1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane
SMILESCC.CC.CC.CC(C)(Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1)S(=O)(=O)[O-]
InChIInChI=1S/C22H22O3S2.3C2H6/c1-22(2,27(23,24)25)17-18-13-15-21(16-14-18)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20;3*1-2/h3-16H,17H2,1-2H3;3*1-2H3
InChIKeyNDFIHAHBHOAVSA-UHFFFAOYSA-N
MW488.76 g/mol
LogP7.73
Rot. Bonds6

About 1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane

1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane (PubChem CID 159747454) has the molecular formula C28H40O3S2 and a molecular weight of 488.76 g/mol. Its IUPAC name is 1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane.

Molecular Properties

Compound Name1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane
PubChem CID159747454
Molecular FormulaC28H40O3S2
Molecular Weight488.76 g/mol
Exact Mass488.24
IUPAC Name1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane
SMILESCC.CC.CC.CC(C)(Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1)S(=O)(=O)[O-]
InChIInChI=1S/C22H22O3S2.3C2H6/c1-22(2,27(23,24)25)17-18-13-15-21(16-14-18)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20;3*1-2/h3-16H,17H2,1-2H3;3*1-2H3
InChIKeyNDFIHAHBHOAVSA-UHFFFAOYSA-N
XLogP7.73
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis((4-tert-butylphenyl)-diphenylsulfanium);ethane-1,2-disulfonate
CID 87387774
4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 18469762
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
CID 173041653
CID 173041653
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
(4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159291945
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87079638
[4-[[4-(2-methylphenyl)iodoniophenyl]methyl]phenyl]-diphenylsulfanium;bis(trifluoromethanesulfonate)
CID 87707150
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 1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane?
The IUPAC name of 1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane (CID 159747454) is 1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane.
What is the SMILES notation for 1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane?
The canonical SMILES for 1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane is CC.CC.CC.CC(C)(Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1)S(=O)(=O)[O-].
What is the InChIKey of 1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane?
The InChIKey is NDFIHAHBHOAVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S2.3C2H6/c1-22(2,27(23,24)25)17-18-13-15-21(16-14-18)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20;3*1-2/h3-16H,17H2,1-2H3;3*1-2H3.
What are the key properties of 1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane?
1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane has a molecular weight of 488.76 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-diphenylsulfoniophenyl)-2-methylpropane-2-sulfonate;ethane is sourced from PubChem (CID 159747454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).