4-butyl-3-methylbenzenesulfonic acid

C11H16O3S — CID 21407834

IUPAC4-butyl-3-methylbenzenesulfonic acid
SMILESCCCCc1ccc(S(=O)(=O)O)cc1C
InChIInChI=1S/C11H16O3S/c1-3-4-5-10-6-7-11(8-9(10)2)15(12,13)14/h6-8H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyWPYQKGJFLLRJJS-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.58
Rot. Bonds4

About 4-butyl-3-methylbenzenesulfonic acid

4-butyl-3-methylbenzenesulfonic acid (PubChem CID 21407834) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 4-butyl-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-butyl-3-methylbenzenesulfonic acid
PubChem CID21407834
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name4-butyl-3-methylbenzenesulfonic acid
SMILESCCCCc1ccc(S(=O)(=O)O)cc1C
InChIInChI=1S/C11H16O3S/c1-3-4-5-10-6-7-11(8-9(10)2)15(12,13)14/h6-8H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyWPYQKGJFLLRJJS-UHFFFAOYSA-N
XLogP2.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-sulfo-2-tridecylphenolate
CID 101301489
3-fluoro-4-octylbenzenesulfonic acid
CID 87359696
7,8-diheptylnaphthalene-2-sulfonic acid
CID 101319465
azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid
CID 174758788
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747
5,6-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319831
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid
CID 173455208

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methylbenzenesulfonic acid?
The IUPAC name of 4-butyl-3-methylbenzenesulfonic acid (CID 21407834) is 4-butyl-3-methylbenzenesulfonic acid.
What is the SMILES notation for 4-butyl-3-methylbenzenesulfonic acid?
The canonical SMILES for 4-butyl-3-methylbenzenesulfonic acid is CCCCc1ccc(S(=O)(=O)O)cc1C.
What is the InChIKey of 4-butyl-3-methylbenzenesulfonic acid?
The InChIKey is WPYQKGJFLLRJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-3-4-5-10-6-7-11(8-9(10)2)15(12,13)14/h6-8H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 4-butyl-3-methylbenzenesulfonic acid?
4-butyl-3-methylbenzenesulfonic acid has a molecular weight of 228.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methylbenzenesulfonic acid is sourced from PubChem (CID 21407834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).