4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium

C38H49NO5S2 — CID 22290416

IUPAC4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
SMILESCC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.CN(C)c1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H36NO2S.C10H14O3S/c1-27(2,3)30-22-11-17-25(18-12-22)32(24-15-9-21(10-16-24)29(7)8)26-19-13-23(14-20-26)31-28(4,5)6;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h9-20H,1-8H3;4-7H,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyDYIVBFPHKJXFKR-UHFFFAOYSA-M
MW663.95 g/mol
LogP9.09
Rot. Bonds7

About 4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium

4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium (PubChem CID 22290416) has the molecular formula C38H49NO5S2 and a molecular weight of 663.95 g/mol. Its IUPAC name is 4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium.

Molecular Properties

Compound Name4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
PubChem CID22290416
Molecular FormulaC38H49NO5S2
Molecular Weight663.95 g/mol
Exact Mass663.31
IUPAC Name4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
SMILESCC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.CN(C)c1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H36NO2S.C10H14O3S/c1-27(2,3)30-22-11-17-25(18-12-22)32(24-15-9-21(10-16-24)29(7)8)26-19-13-23(14-20-26)31-28(4,5)6;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h9-20H,1-8H3;4-7H,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyDYIVBFPHKJXFKR-UHFFFAOYSA-M
XLogP9.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.95
LogP ≤ 59.09
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 18945738
4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 18469762
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate
CID 57002928
lithium 4-(dimethylamino)benzenesulfonate
CID 59248340
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 57061462
ethane-1,1-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87388668
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
ethane-1,2-disulfonate;bis(tris(4-tert-butylphenyl)sulfanium)
CID 87079638
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394
[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005383
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
bis[4-(dimethylamino)phenyl]-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;2,2,2-trifluoroethanesulfonate
CID 18945686

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
The IUPAC name of 4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium (CID 22290416) is 4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium.
What is the SMILES notation for 4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
The canonical SMILES for 4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium is CC(C)(C)c1ccc(S(=O)(=O)[O-])cc1.CN(C)c1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of 4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
The InChIKey is DYIVBFPHKJXFKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H36NO2S.C10H14O3S/c1-27(2,3)30-22-11-17-25(18-12-22)32(24-15-9-21(10-16-24)29(7)8)26-19-13-23(14-20-26)31-28(4,5)6;1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h9-20H,1-8H3;4-7H,1-3H3,(H,11,12,13)/q+1;/p-1.
What are the key properties of 4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium?
4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium has a molecular weight of 663.95 g/mol, XLogP of 9.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium is sourced from PubChem (CID 22290416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).