acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid

C23H36O6S2 — CID 144520520

IUPACacetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid
SMILESC#C.CC.CC.Cc1cc(C)c(S(=O)(=O)O)cc1C.Cc1ccc(C)c(S(=O)(=O)O)c1
InChIInChI=1S/C9H12O3S.C8H10O3S.2C2H6.C2H2/c1-6-4-8(3)9(5-7(6)2)13(10,11)12;1-6-3-4-7(2)8(5-6)12(9,10)11;3*1-2/h4-5H,1-3H3,(H,10,11,12);3-5H,1-2H3,(H,9,10,11);2*1-2H3;1-2H
InChIKeyXHUPCMMZUMOQPU-UHFFFAOYSA-N
MW472.67 g/mol
LogP5.71
Rot. Bonds2

About acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid

acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid (PubChem CID 144520520) has the molecular formula C23H36O6S2 and a molecular weight of 472.67 g/mol. Its IUPAC name is acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Nameacetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid
PubChem CID144520520
Molecular FormulaC23H36O6S2
Molecular Weight472.67 g/mol
Exact Mass472.20
IUPAC Nameacetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid
SMILESC#C.CC.CC.Cc1cc(C)c(S(=O)(=O)O)cc1C.Cc1ccc(C)c(S(=O)(=O)O)c1
InChIInChI=1S/C9H12O3S.C8H10O3S.2C2H6.C2H2/c1-6-4-8(3)9(5-7(6)2)13(10,11)12;1-6-3-4-7(2)8(5-6)12(9,10)11;3*1-2/h4-5H,1-3H3,(H,10,11,12);3-5H,1-2H3,(H,9,10,11);2*1-2H3;1-2H
InChIKeyXHUPCMMZUMOQPU-UHFFFAOYSA-N
XLogP5.71
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
CID 119057750
2,5-dimethylbenzenesulfonic acid;2,3-dimethylbenzoic acid
CID 159685426
2-methyl-5-(4-methylphenyl)phosphanylbenzenesulfonic acid
CID 87778735
sodium 5-hydroxy-2-methylbenzenesulfonic acid
CID 76871815
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
2,4-bis[(2,5-dimethylphenyl)sulfonyl]-5-methylphenol
CID 19349241
cesium 2,5-dimethylbenzenesulfonate
CID 100951961
4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid
CID 163837989

Frequently Asked Questions

What is the IUPAC name of acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid?
The IUPAC name of acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid (CID 144520520) is acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid.
What is the SMILES notation for acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid?
The canonical SMILES for acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid is C#C.CC.CC.Cc1cc(C)c(S(=O)(=O)O)cc1C.Cc1ccc(C)c(S(=O)(=O)O)c1.
What is the InChIKey of acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid?
The InChIKey is XHUPCMMZUMOQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C8H10O3S.2C2H6.C2H2/c1-6-4-8(3)9(5-7(6)2)13(10,11)12;1-6-3-4-7(2)8(5-6)12(9,10)11;3*1-2/h4-5H,1-3H3,(H,10,11,12);3-5H,1-2H3,(H,9,10,11);2*1-2H3;1-2H.
What are the key properties of acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid?
acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid has a molecular weight of 472.67 g/mol, XLogP of 5.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2,5-dimethylbenzenesulfonic acid;ethane;2,4,5-trimethylbenzenesulfonic acid is sourced from PubChem (CID 144520520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).