4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane

C25H23O3PS — CID 174911967

IUPAC4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane
SMILESCc1c(-c2ccccc2)cc(S(=O)(=O)O)c(-c2ccccc2)c1-c1ccccc1.P
InChIInChI=1S/C25H20O3S.H3P/c1-18-22(19-11-5-2-6-12-19)17-23(29(26,27)28)25(21-15-9-4-10-16-21)24(18)20-13-7-3-8-14-20;/h2-17H,1H3,(H,26,27,28);1H3
InChIKeyRSFKXRGIUMCNKN-UHFFFAOYSA-N
MW434.50 g/mol
LogP6.30
Rot. Bonds4

About 4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane

4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane (PubChem CID 174911967) has the molecular formula C25H23O3PS and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane.

Molecular Properties

Compound Name4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane
PubChem CID174911967
Molecular FormulaC25H23O3PS
Molecular Weight434.50 g/mol
Exact Mass434.11
IUPAC Name4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane
SMILESCc1c(-c2ccccc2)cc(S(=O)(=O)O)c(-c2ccccc2)c1-c1ccccc1.P
InChIInChI=1S/C25H20O3S.H3P/c1-18-22(19-11-5-2-6-12-19)17-23(29(26,27)28)25(21-15-9-4-10-16-21)24(18)20-13-7-3-8-14-20;/h2-17H,1H3,(H,26,27,28);1H3
InChIKeyRSFKXRGIUMCNKN-UHFFFAOYSA-N
XLogP6.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane?
The IUPAC name of 4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane (CID 174911967) is 4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane.
What is the SMILES notation for 4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane?
The canonical SMILES for 4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane is Cc1c(-c2ccccc2)cc(S(=O)(=O)O)c(-c2ccccc2)c1-c1ccccc1.P.
What is the InChIKey of 4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane?
The InChIKey is RSFKXRGIUMCNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O3S.H3P/c1-18-22(19-11-5-2-6-12-19)17-23(29(26,27)28)25(21-15-9-4-10-16-21)24(18)20-13-7-3-8-14-20;/h2-17H,1H3,(H,26,27,28);1H3.
What are the key properties of 4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane?
4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane has a molecular weight of 434.50 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3,5-triphenylbenzenesulfonic acid;phosphane is sourced from PubChem (CID 174911967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).