3-methyl-2-tetracosylbenzenesulfonic acid

C31H56O3S — CID 139807839

IUPAC3-methyl-2-tetracosylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCc1c(C)cccc1S(=O)(=O)O
InChIInChI=1S/C31H56O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30-29(2)26-25-28-31(30)35(32,33)34/h25-26,28H,3-24,27H2,1-2H3,(H,32,33,34)
InChIKeyZQJPJXCUQPAOBG-UHFFFAOYSA-N
MW508.85 g/mol
LogP10.39
Rot. Bonds24

About 3-methyl-2-tetracosylbenzenesulfonic acid

3-methyl-2-tetracosylbenzenesulfonic acid (PubChem CID 139807839) has the molecular formula C31H56O3S and a molecular weight of 508.85 g/mol. Its IUPAC name is 3-methyl-2-tetracosylbenzenesulfonic acid.

Molecular Properties

Compound Name3-methyl-2-tetracosylbenzenesulfonic acid
PubChem CID139807839
Molecular FormulaC31H56O3S
Molecular Weight508.85 g/mol
Exact Mass508.40
IUPAC Name3-methyl-2-tetracosylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCc1c(C)cccc1S(=O)(=O)O
InChIInChI=1S/C31H56O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30-29(2)26-25-28-31(30)35(32,33)34/h25-26,28H,3-24,27H2,1-2H3,(H,32,33,34)
InChIKeyZQJPJXCUQPAOBG-UHFFFAOYSA-N
XLogP10.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.85
LogP ≤ 510.39
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

2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
2-dodecyl-3-iodobenzenesulfonic acid
CID 91328043
2-butyl-3-hydroxybenzenesulfonic acid
CID 45254674
potassium 2-dodecyl-3-sulfophenolate
CID 101301435
2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
CID 20849309
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid
CID 88513598
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-tetracosylbenzenesulfonic acid?
The IUPAC name of 3-methyl-2-tetracosylbenzenesulfonic acid (CID 139807839) is 3-methyl-2-tetracosylbenzenesulfonic acid.
What is the SMILES notation for 3-methyl-2-tetracosylbenzenesulfonic acid?
The canonical SMILES for 3-methyl-2-tetracosylbenzenesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCCCc1c(C)cccc1S(=O)(=O)O.
What is the InChIKey of 3-methyl-2-tetracosylbenzenesulfonic acid?
The InChIKey is ZQJPJXCUQPAOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-30-29(2)26-25-28-31(30)35(32,33)34/h25-26,28H,3-24,27H2,1-2H3,(H,32,33,34).
What are the key properties of 3-methyl-2-tetracosylbenzenesulfonic acid?
3-methyl-2-tetracosylbenzenesulfonic acid has a molecular weight of 508.85 g/mol, XLogP of 10.39, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-tetracosylbenzenesulfonic acid is sourced from PubChem (CID 139807839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).