bis(3,4-ditert-butylphenyl)-phenylsulfanium

C34H47S+ — CID 87083589

IUPACbis(3,4-ditert-butylphenyl)-phenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C34H47S/c1-31(2,3)27-20-18-25(22-29(27)33(7,8)9)35(24-16-14-13-15-17-24)26-19-21-28(32(4,5)6)30(23-26)34(10,11)12/h13-23H,1-12H3/q+1
InChIKeyKXTLQDCRCQWSMA-UHFFFAOYSA-N
MW487.82 g/mol
LogP9.97
Rot. Bonds3

About bis(3,4-ditert-butylphenyl)-phenylsulfanium

bis(3,4-ditert-butylphenyl)-phenylsulfanium (PubChem CID 87083589) has the molecular formula C34H47S+ and a molecular weight of 487.82 g/mol. Its IUPAC name is bis(3,4-ditert-butylphenyl)-phenylsulfanium.

Molecular Properties

Compound Namebis(3,4-ditert-butylphenyl)-phenylsulfanium
PubChem CID87083589
Molecular FormulaC34H47S+
Molecular Weight487.82 g/mol
Exact Mass487.34
IUPAC Namebis(3,4-ditert-butylphenyl)-phenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C34H47S/c1-31(2,3)27-20-18-25(22-29(27)33(7,8)9)35(24-16-14-13-15-17-24)26-19-21-28(32(4,5)6)30(23-26)34(10,11)12/h13-23H,1-12H3/q+1
InChIKeyKXTLQDCRCQWSMA-UHFFFAOYSA-N
XLogP9.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.82
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,4-ditert-butylphenyl)-phenylsulfanium?
The IUPAC name of bis(3,4-ditert-butylphenyl)-phenylsulfanium (CID 87083589) is bis(3,4-ditert-butylphenyl)-phenylsulfanium.
What is the SMILES notation for bis(3,4-ditert-butylphenyl)-phenylsulfanium?
The canonical SMILES for bis(3,4-ditert-butylphenyl)-phenylsulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccc(C(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C.
What is the InChIKey of bis(3,4-ditert-butylphenyl)-phenylsulfanium?
The InChIKey is KXTLQDCRCQWSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47S/c1-31(2,3)27-20-18-25(22-29(27)33(7,8)9)35(24-16-14-13-15-17-24)26-19-21-28(32(4,5)6)30(23-26)34(10,11)12/h13-23H,1-12H3/q+1.
What are the key properties of bis(3,4-ditert-butylphenyl)-phenylsulfanium?
bis(3,4-ditert-butylphenyl)-phenylsulfanium has a molecular weight of 487.82 g/mol, XLogP of 9.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-ditert-butylphenyl)-phenylsulfanium is sourced from PubChem (CID 87083589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).