2-(5-methylhexyl)benzenesulfonic acid

C13H20O3S — CID 6455580

IUPAC2-(5-methylhexyl)benzenesulfonic acid
SMILESCC(C)CCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C13H20O3S/c1-11(2)7-3-4-8-12-9-5-6-10-13(12)17(14,15)16/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,14,15,16)
InChIKeyQEPBEWTZZFHWJN-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.30
Rot. Bonds6

About 2-(5-methylhexyl)benzenesulfonic acid

2-(5-methylhexyl)benzenesulfonic acid (PubChem CID 6455580) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(5-methylhexyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(5-methylhexyl)benzenesulfonic acid
PubChem CID6455580
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name2-(5-methylhexyl)benzenesulfonic acid
SMILESCC(C)CCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C13H20O3S/c1-11(2)7-3-4-8-12-9-5-6-10-13(12)17(14,15)16/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,14,15,16)
InChIKeyQEPBEWTZZFHWJN-UHFFFAOYSA-N
XLogP3.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.30
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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Related Compounds

2-(10-methylundecyl)benzenesulfonic acid
CID 14767697
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
2-hexylbenzenesulfonic acid;tetrabutylphosphanium
CID 118451429
2-dodecylbenzenesulfonic acid;tetrabutylphosphanium
CID 18512645
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
7-methyloctyl 2-(7-methyloctyl)benzenesulfonate
CID 174325907
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexyl)benzenesulfonic acid?
The IUPAC name of 2-(5-methylhexyl)benzenesulfonic acid (CID 6455580) is 2-(5-methylhexyl)benzenesulfonic acid.
What is the SMILES notation for 2-(5-methylhexyl)benzenesulfonic acid?
The canonical SMILES for 2-(5-methylhexyl)benzenesulfonic acid is CC(C)CCCCc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(5-methylhexyl)benzenesulfonic acid?
The InChIKey is QEPBEWTZZFHWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-11(2)7-3-4-8-12-9-5-6-10-13(12)17(14,15)16/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(5-methylhexyl)benzenesulfonic acid?
2-(5-methylhexyl)benzenesulfonic acid has a molecular weight of 256.37 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexyl)benzenesulfonic acid is sourced from PubChem (CID 6455580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).