[bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium

C33H41N2O4S2+ — CID 57044983

IUPAC[bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
SMILESCc1ccc(S(=O)(=O)[OH+]S(c2ccc(OC(C)(C)C)cc2)(c2cccc(N(C)C)c2)c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C33H40N2O4S2/c1-25-15-19-30(20-16-25)41(36,37)39-40(31-13-9-11-26(23-31)34(5)6,32-14-10-12-27(24-32)35(7)8)29-21-17-28(18-22-29)38-33(2,3)4/h9-24H,1-8H3/p+1
InChIKeyIRBQDCRVVQNSMS-UHFFFAOYSA-O
MW593.84 g/mol
LogP7.98
Rot. Bonds9

About [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium

[bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (PubChem CID 57044983) has the molecular formula C33H41N2O4S2+ and a molecular weight of 593.84 g/mol. Its IUPAC name is [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.

Molecular Properties

Compound Name[bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
PubChem CID57044983
Molecular FormulaC33H41N2O4S2+
Molecular Weight593.84 g/mol
Exact Mass593.25
IUPAC Name[bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
SMILESCc1ccc(S(=O)(=O)[OH+]S(c2ccc(OC(C)(C)C)cc2)(c2cccc(N(C)C)c2)c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C33H40N2O4S2/c1-25-15-19-30(20-16-25)41(36,37)39-40(31-13-9-11-26(23-31)34(5)6,32-14-10-12-27(24-32)35(7)8)29-21-17-28(18-22-29)38-33(2,3)4/h9-24H,1-8H3/p+1
InChIKeyIRBQDCRVVQNSMS-UHFFFAOYSA-O
XLogP7.98
TPSA62.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.84
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(4-methoxyphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 57011615
benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium
CID 91335174
[bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 57143725
[[3-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
CID 57185444
[[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139700189
[[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate
CID 57050481
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 153455633
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate
CID 57002928
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 57061462
4-methylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 172710050

Frequently Asked Questions

What is the IUPAC name of [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The IUPAC name of [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (CID 57044983) is [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.
What is the SMILES notation for [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The canonical SMILES for [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is Cc1ccc(S(=O)(=O)[OH+]S(c2ccc(OC(C)(C)C)cc2)(c2cccc(N(C)C)c2)c2cccc(N(C)C)c2)cc1.
What is the InChIKey of [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The InChIKey is IRBQDCRVVQNSMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H40N2O4S2/c1-25-15-19-30(20-16-25)41(36,37)39-40(31-13-9-11-26(23-31)34(5)6,32-14-10-12-27(24-32)35(7)8)29-21-17-28(18-22-29)38-33(2,3)4/h9-24H,1-8H3/p+1.
What are the key properties of [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
[bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium has a molecular weight of 593.84 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is sourced from PubChem (CID 57044983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).