2-(2-hexyldecyl)-4-methylbenzenesulfonic acid

C23H40O3S — CID 86648274

IUPAC2-(2-hexyldecyl)-4-methylbenzenesulfonic acid
SMILESCCCCCCCCC(CCCCCC)Cc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C23H40O3S/c1-4-6-8-10-11-13-15-21(14-12-9-7-5-2)19-22-18-20(3)16-17-23(22)27(24,25)26/h16-18,21H,4-15,19H2,1-3H3,(H,24,25,26)
InChIKeyBNDDYUJIJRVKJE-UHFFFAOYSA-N
MW396.64 g/mol
LogP7.12
Rot. Bonds15

About 2-(2-hexyldecyl)-4-methylbenzenesulfonic acid

2-(2-hexyldecyl)-4-methylbenzenesulfonic acid (PubChem CID 86648274) has the molecular formula C23H40O3S and a molecular weight of 396.64 g/mol. Its IUPAC name is 2-(2-hexyldecyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2-hexyldecyl)-4-methylbenzenesulfonic acid
PubChem CID86648274
Molecular FormulaC23H40O3S
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name2-(2-hexyldecyl)-4-methylbenzenesulfonic acid
SMILESCCCCCCCCC(CCCCCC)Cc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C23H40O3S/c1-4-6-8-10-11-13-15-21(14-12-9-7-5-2)19-22-18-20(3)16-17-23(22)27(24,25)26/h16-18,21H,4-15,19H2,1-3H3,(H,24,25,26)
InChIKeyBNDDYUJIJRVKJE-UHFFFAOYSA-N
XLogP7.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 57.12
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-(2-fluorodecyl)-4-methylbenzenesulfonic acid
CID 88618423
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid
CID 87104510
2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid
CID 88511178
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437
4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid
CID 87295154
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid
CID 88596368
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid
CID 54510364

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexyldecyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 2-(2-hexyldecyl)-4-methylbenzenesulfonic acid (CID 86648274) is 2-(2-hexyldecyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(2-hexyldecyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-(2-hexyldecyl)-4-methylbenzenesulfonic acid is CCCCCCCCC(CCCCCC)Cc1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 2-(2-hexyldecyl)-4-methylbenzenesulfonic acid?
The InChIKey is BNDDYUJIJRVKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3S/c1-4-6-8-10-11-13-15-21(14-12-9-7-5-2)19-22-18-20(3)16-17-23(22)27(24,25)26/h16-18,21H,4-15,19H2,1-3H3,(H,24,25,26).
What are the key properties of 2-(2-hexyldecyl)-4-methylbenzenesulfonic acid?
2-(2-hexyldecyl)-4-methylbenzenesulfonic acid has a molecular weight of 396.64 g/mol, XLogP of 7.12, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexyldecyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 86648274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).