4-methyl-2-(5-methylheptyl)benzenesulfonic acid

C15H24O3S — CID 20534379

IUPAC4-methyl-2-(5-methylheptyl)benzenesulfonic acid
SMILESCCC(C)CCCCc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C15H24O3S/c1-4-12(2)7-5-6-8-14-11-13(3)9-10-15(14)19(16,17)18/h9-12H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyGUYRAMYDBZUFSN-UHFFFAOYSA-N
MW284.42 g/mol
LogP4.00
Rot. Bonds7

About 4-methyl-2-(5-methylheptyl)benzenesulfonic acid

4-methyl-2-(5-methylheptyl)benzenesulfonic acid (PubChem CID 20534379) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is 4-methyl-2-(5-methylheptyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-(5-methylheptyl)benzenesulfonic acid
PubChem CID20534379
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name4-methyl-2-(5-methylheptyl)benzenesulfonic acid
SMILESCCC(C)CCCCc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C15H24O3S/c1-4-12(2)7-5-6-8-14-11-13(3)9-10-15(14)19(16,17)18/h9-12H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyGUYRAMYDBZUFSN-UHFFFAOYSA-N
XLogP4.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(5-methylheptyl)benzenesulfonic acid?
The IUPAC name of 4-methyl-2-(5-methylheptyl)benzenesulfonic acid (CID 20534379) is 4-methyl-2-(5-methylheptyl)benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-(5-methylheptyl)benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-(5-methylheptyl)benzenesulfonic acid is CCC(C)CCCCc1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 4-methyl-2-(5-methylheptyl)benzenesulfonic acid?
The InChIKey is GUYRAMYDBZUFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-4-12(2)7-5-6-8-14-11-13(3)9-10-15(14)19(16,17)18/h9-12H,4-8H2,1-3H3,(H,16,17,18).
What are the key properties of 4-methyl-2-(5-methylheptyl)benzenesulfonic acid?
4-methyl-2-(5-methylheptyl)benzenesulfonic acid has a molecular weight of 284.42 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(5-methylheptyl)benzenesulfonic acid is sourced from PubChem (CID 20534379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).