[3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid

C27H33O6PS2 — CID 158020624

IUPAC[3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid
SMILESCc1cc(C)c(C)c(P(c2cc(C)cc(CS(=O)(=O)O)c2C)c2cc(C)cc(CS(=O)(=O)O)c2C)c1
InChIInChI=1S/C27H33O6PS2/c1-16-8-19(4)20(5)25(11-16)34(26-12-17(2)9-23(21(26)6)14-35(28,29)30)27-13-18(3)10-24(22(27)7)15-36(31,32)33/h8-13H,14-15H2,1-7H3,(H,28,29,30)(H,31,32,33)
InChIKeyCXZYYLUNBGGWFV-UHFFFAOYSA-N
MW548.66 g/mol
LogP4.38
Rot. Bonds7

About [3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid

[3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid (PubChem CID 158020624) has the molecular formula C27H33O6PS2 and a molecular weight of 548.66 g/mol. Its IUPAC name is [3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid.

Molecular Properties

Compound Name[3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid
PubChem CID158020624
Molecular FormulaC27H33O6PS2
Molecular Weight548.66 g/mol
Exact Mass548.15
IUPAC Name[3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid
SMILESCc1cc(C)c(C)c(P(c2cc(C)cc(CS(=O)(=O)O)c2C)c2cc(C)cc(CS(=O)(=O)O)c2C)c1
InChIInChI=1S/C27H33O6PS2/c1-16-8-19(4)20(5)25(11-16)34(26-12-17(2)9-23(21(26)6)14-35(28,29)30)27-13-18(3)10-24(22(27)7)15-36(31,32)33/h8-13H,14-15H2,1-7H3,(H,28,29,30)(H,31,32,33)
InChIKeyCXZYYLUNBGGWFV-UHFFFAOYSA-N
XLogP4.38
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid?
The IUPAC name of [3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid (CID 158020624) is [3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid.
What is the SMILES notation for [3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid?
The canonical SMILES for [3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid is Cc1cc(C)c(C)c(P(c2cc(C)cc(CS(=O)(=O)O)c2C)c2cc(C)cc(CS(=O)(=O)O)c2C)c1.
What is the InChIKey of [3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid?
The InChIKey is CXZYYLUNBGGWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33O6PS2/c1-16-8-19(4)20(5)25(11-16)34(26-12-17(2)9-23(21(26)6)14-35(28,29)30)27-13-18(3)10-24(22(27)7)15-36(31,32)33/h8-13H,14-15H2,1-7H3,(H,28,29,30)(H,31,32,33).
What are the key properties of [3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid?
[3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid has a molecular weight of 548.66 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid is sourced from PubChem (CID 158020624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).