4-(2-methyltridecyl)benzenesulfonic acid

C20H34O3S — CID 101088277

IUPAC4-(2-methyltridecyl)benzenesulfonic acid
SMILESCCCCCCCCCCCC(C)Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H34O3S/c1-3-4-5-6-7-8-9-10-11-12-18(2)17-19-13-15-20(16-14-19)24(21,22)23/h13-16,18H,3-12,17H2,1-2H3,(H,21,22,23)
InChIKeyYSSXXGSGWUVBKR-UHFFFAOYSA-N
MW354.56 g/mol
LogP6.03
Rot. Bonds13

About 4-(2-methyltridecyl)benzenesulfonic acid

4-(2-methyltridecyl)benzenesulfonic acid (PubChem CID 101088277) has the molecular formula C20H34O3S and a molecular weight of 354.56 g/mol. Its IUPAC name is 4-(2-methyltridecyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-methyltridecyl)benzenesulfonic acid
PubChem CID101088277
Molecular FormulaC20H34O3S
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name4-(2-methyltridecyl)benzenesulfonic acid
SMILESCCCCCCCCCCCC(C)Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H34O3S/c1-3-4-5-6-7-8-9-10-11-12-18(2)17-19-13-15-20(16-14-19)24(21,22)23/h13-16,18H,3-12,17H2,1-2H3,(H,21,22,23)
InChIKeyYSSXXGSGWUVBKR-UHFFFAOYSA-N
XLogP6.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 56.03
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

sodium 4-(2-methylundecyl)benzenesulfonate
CID 101088280
4-(5-methyldodecan-3-yl)benzenesulfonic acid
CID 18342260
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
4-heptacosylbenzenesulfonic acid
CID 101306334
4-pentatetracontylbenzenesulfonic acid
CID 101306652
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-(3-fluoroundecyl)benzenesulfonic acid
CID 88618424
azane;4-(2,2,3-trimethylnonadecyl)benzenesulfonic acid
CID 174762883
4-(2-methyl-3-phenylpropyl)benzenesulfonic acid
CID 56626694

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyltridecyl)benzenesulfonic acid?
The IUPAC name of 4-(2-methyltridecyl)benzenesulfonic acid (CID 101088277) is 4-(2-methyltridecyl)benzenesulfonic acid.
What is the SMILES notation for 4-(2-methyltridecyl)benzenesulfonic acid?
The canonical SMILES for 4-(2-methyltridecyl)benzenesulfonic acid is CCCCCCCCCCCC(C)Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(2-methyltridecyl)benzenesulfonic acid?
The InChIKey is YSSXXGSGWUVBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3S/c1-3-4-5-6-7-8-9-10-11-12-18(2)17-19-13-15-20(16-14-19)24(21,22)23/h13-16,18H,3-12,17H2,1-2H3,(H,21,22,23).
What are the key properties of 4-(2-methyltridecyl)benzenesulfonic acid?
4-(2-methyltridecyl)benzenesulfonic acid has a molecular weight of 354.56 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyltridecyl)benzenesulfonic acid is sourced from PubChem (CID 101088277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).