bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium

C30H37O3S+ — CID 140622341

IUPACbis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium
SMILESCc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OCC(=O)O
InChIInChI=1S/C30H36O3S/c1-20-17-26(18-21(2)28(20)33-19-27(31)32)34(24-13-9-22(10-14-24)29(3,4)5)25-15-11-23(12-16-25)30(6,7)8/h9-18H,19H2,1-8H3/p+1
InChIKeyGSNFKKWIOVPMMP-UHFFFAOYSA-O
MW477.69 g/mol
LogP7.46
Rot. Bonds6

About bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium

bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium (PubChem CID 140622341) has the molecular formula C30H37O3S+ and a molecular weight of 477.69 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium
PubChem CID140622341
Molecular FormulaC30H37O3S+
Molecular Weight477.69 g/mol
Exact Mass477.25
IUPAC Namebis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium
SMILESCc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OCC(=O)O
InChIInChI=1S/C30H36O3S/c1-20-17-26(18-21(2)28(20)33-19-27(31)32)34(24-13-9-22(10-14-24)29(3,4)5)25-15-11-23(12-16-25)30(6,7)8/h9-18H,19H2,1-8H3/p+1
InChIKeyGSNFKKWIOVPMMP-UHFFFAOYSA-O
XLogP7.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017261
[3,5-dimethyl-4-[2-(2-naphthalen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017505
[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017878
N-(4-tert-butylphenyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 7913902
[4-(2,2-dihydroxyethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 153282711
bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 164717689
[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017415
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
[4-(methoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 164717649
[3,5-dimethyl-4-[2-(1-naphthalen-1-ylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017224
[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169051521

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium?
The IUPAC name of bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium (CID 140622341) is bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium.
What is the SMILES notation for bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium?
The canonical SMILES for bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium is Cc1cc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc(C)c1OCC(=O)O.
What is the InChIKey of bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium?
The InChIKey is GSNFKKWIOVPMMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H36O3S/c1-20-17-26(18-21(2)28(20)33-19-27(31)32)34(24-13-9-22(10-14-24)29(3,4)5)25-15-11-23(12-16-25)30(6,7)8/h9-18H,19H2,1-8H3/p+1.
What are the key properties of bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium?
bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium has a molecular weight of 477.69 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-[4-(carboxymethoxy)-3,5-dimethylphenyl]sulfanium is sourced from PubChem (CID 140622341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).