5-methyl-2-phenoxybenzenesulfonic acid

C13H12O4S — CID 150904411

IUPAC5-methyl-2-phenoxybenzenesulfonic acid
SMILESCc1ccc(Oc2ccccc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C13H12O4S/c1-10-7-8-12(13(9-10)18(14,15)16)17-11-5-3-2-4-6-11/h2-9H,1H3,(H,14,15,16)
InChIKeyLARBKGGQCLQJAM-UHFFFAOYSA-N
MW264.30 g/mol
LogP3.03
Rot. Bonds3

About 5-methyl-2-phenoxybenzenesulfonic acid

5-methyl-2-phenoxybenzenesulfonic acid (PubChem CID 150904411) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 5-methyl-2-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-phenoxybenzenesulfonic acid
PubChem CID150904411
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name5-methyl-2-phenoxybenzenesulfonic acid
SMILESCc1ccc(Oc2ccccc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C13H12O4S/c1-10-7-8-12(13(9-10)18(14,15)16)17-11-5-3-2-4-6-11/h2-9H,1H3,(H,14,15,16)
InChIKeyLARBKGGQCLQJAM-UHFFFAOYSA-N
XLogP3.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;2-phenoxybenzenesulfonic acid
CID 173031156
4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid
CID 164811242
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid
CID 54405236
2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid
CID 172712101
5-methyl-2-(sulfomethoxy)benzenesulfonic acid
CID 54133458
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 135215271
4-methyl-2-[2-(4-phenoxyphenoxy)ethyl]benzenesulfonic acid
CID 54406005
4-methyl-2-[2-(5-methyl-2-phenoxyphenyl)phenyl]-1-phenoxybenzene
CID 87662305
5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid
CID 88811313
phenyl 2-methoxy-5-methylbenzenesulfonate
CID 166600539

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenoxybenzenesulfonic acid?
The IUPAC name of 5-methyl-2-phenoxybenzenesulfonic acid (CID 150904411) is 5-methyl-2-phenoxybenzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-phenoxybenzenesulfonic acid?
The canonical SMILES for 5-methyl-2-phenoxybenzenesulfonic acid is Cc1ccc(Oc2ccccc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-methyl-2-phenoxybenzenesulfonic acid?
The InChIKey is LARBKGGQCLQJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-10-7-8-12(13(9-10)18(14,15)16)17-11-5-3-2-4-6-11/h2-9H,1H3,(H,14,15,16).
What are the key properties of 5-methyl-2-phenoxybenzenesulfonic acid?
5-methyl-2-phenoxybenzenesulfonic acid has a molecular weight of 264.30 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenoxybenzenesulfonic acid is sourced from PubChem (CID 150904411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).