2-acetyl-4-dodecylbenzenesulfonic acid

C20H32O4S — CID 87622601

IUPAC2-acetyl-4-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)O)c(C(C)=O)c1
InChIInChI=1S/C20H32O4S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-20(25(22,23)24)19(16-18)17(2)21/h14-16H,3-13H2,1-2H3,(H,22,23,24)
InChIKeyYVMCOWZXYOXYBF-UHFFFAOYSA-N
MW368.54 g/mol
LogP5.60
Rot. Bonds13

About 2-acetyl-4-dodecylbenzenesulfonic acid

2-acetyl-4-dodecylbenzenesulfonic acid (PubChem CID 87622601) has the molecular formula C20H32O4S and a molecular weight of 368.54 g/mol. Its IUPAC name is 2-acetyl-4-dodecylbenzenesulfonic acid.

Molecular Properties

Compound Name2-acetyl-4-dodecylbenzenesulfonic acid
PubChem CID87622601
Molecular FormulaC20H32O4S
Molecular Weight368.54 g/mol
Exact Mass368.20
IUPAC Name2-acetyl-4-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)O)c(C(C)=O)c1
InChIInChI=1S/C20H32O4S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-20(25(22,23)24)19(16-18)17(2)21/h14-16H,3-13H2,1-2H3,(H,22,23,24)
InChIKeyYVMCOWZXYOXYBF-UHFFFAOYSA-N
XLogP5.60
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-4-pentadecylbenzenesulfonic acid
CID 87359699
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
5-dodecyl-2-sulfooxybenzoic acid
CID 19779159
3,6-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319649
3,7-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319819
2-(4-hydroxyphenoxy)-4-nonylbenzenesulfonic acid
CID 101294205
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
6-pentylnaphthalene-1-sulfonic acid
CID 101315005

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-dodecylbenzenesulfonic acid?
The IUPAC name of 2-acetyl-4-dodecylbenzenesulfonic acid (CID 87622601) is 2-acetyl-4-dodecylbenzenesulfonic acid.
What is the SMILES notation for 2-acetyl-4-dodecylbenzenesulfonic acid?
The canonical SMILES for 2-acetyl-4-dodecylbenzenesulfonic acid is CCCCCCCCCCCCc1ccc(S(=O)(=O)O)c(C(C)=O)c1.
What is the InChIKey of 2-acetyl-4-dodecylbenzenesulfonic acid?
The InChIKey is YVMCOWZXYOXYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4S/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-20(25(22,23)24)19(16-18)17(2)21/h14-16H,3-13H2,1-2H3,(H,22,23,24).
What are the key properties of 2-acetyl-4-dodecylbenzenesulfonic acid?
2-acetyl-4-dodecylbenzenesulfonic acid has a molecular weight of 368.54 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-dodecylbenzenesulfonic acid is sourced from PubChem (CID 87622601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).