2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid

C14H15O3PS — CID 87778735

IUPAC2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid
SMILESCc1ccc(Pc2ccc(C)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C14H15O3PS/c1-10-3-6-12(7-4-10)18-13-8-5-11(2)14(9-13)19(15,16)17/h3-9,18H,1-2H3,(H,15,16,17)
InChIKeyWPMFCAUSCYVKLH-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.18
Rot. Bonds3

About 2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid

2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid (PubChem CID 87778735) has the molecular formula C14H15O3PS and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid
PubChem CID87778735
Molecular FormulaC14H15O3PS
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid
SMILESCc1ccc(Pc2ccc(C)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C14H15O3PS/c1-10-3-6-12(7-4-10)18-13-8-5-11(2)14(9-13)19(15,16)17/h3-9,18H,1-2H3,(H,15,16,17)
InChIKeyWPMFCAUSCYVKLH-UHFFFAOYSA-N
XLogP2.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.18
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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Related Compounds

2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid
CID 144520520
aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
CID 119057750
sodium 5-hydroxy-2-methylbenzenesulfonic acid
CID 76871815
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
4-methylbenzenesulfonic acid
CID 157221593
methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid
CID 91259632
benzene;bis(4-methylphenyl)phosphane
CID 159425906
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
sulfuric acid;1,4-xylene
CID 18423372

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid?
The IUPAC name of 2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid (CID 87778735) is 2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid.
What is the SMILES notation for 2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid?
The canonical SMILES for 2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid is Cc1ccc(Pc2ccc(C)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid?
The InChIKey is WPMFCAUSCYVKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15O3PS/c1-10-3-6-12(7-4-10)18-13-8-5-11(2)14(9-13)19(15,16)17/h3-9,18H,1-2H3,(H,15,16,17).
What are the key properties of 2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid?
2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid has a molecular weight of 294.31 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid is sourced from PubChem (CID 87778735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).