ethane;2-methylbenzenesulfonic acid

C13H26O3S — CID 54049338

IUPACethane;2-methylbenzenesulfonic acid
SMILESCC.CC.CC.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H8O3S.3C2H6/c1-6-4-2-3-5-7(6)11(8,9)10;3*1-2/h2-5H,1H3,(H,8,9,10);3*1-2H3
InChIKeyLRUCSJJFCHZKAQ-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.32
Rot. Bonds1

About ethane;2-methylbenzenesulfonic acid

ethane;2-methylbenzenesulfonic acid (PubChem CID 54049338) has the molecular formula C13H26O3S and a molecular weight of 262.42 g/mol. Its IUPAC name is ethane;2-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameethane;2-methylbenzenesulfonic acid
PubChem CID54049338
Molecular FormulaC13H26O3S
Molecular Weight262.42 g/mol
Exact Mass262.16
IUPAC Nameethane;2-methylbenzenesulfonic acid
SMILESCC.CC.CC.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H8O3S.3C2H6/c1-6-4-2-3-5-7(6)11(8,9)10;3*1-2/h2-5H,1H3,(H,8,9,10);3*1-2H3
InChIKeyLRUCSJJFCHZKAQ-UHFFFAOYSA-N
XLogP4.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;2-methylbenzenesulfonic 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-methylbenzenesulfonic acid
CID 6925
2-methylbenzenesulfonic acid;nickel
CID 174250296
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723
2-methylbenzenesulfonic acid;sulfur trioxide
CID 158380582
ethane;2-methylbenzenesulfonic acid;prop-1-ene
CID 144520468
2-methylbenzenesulfonic acid;bis(N-methylmethanamine);hydrochloride
CID 173034750
acetic acid;2-methylbenzenesulfonic acid
CID 87469588
acetonitrile;2-methylbenzenesulfonic acid;hydrate
CID 174793165
2-methylbenzenesulfonic acid;oxalonitrile;sulfane
CID 174812849
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)
CID 175309354
2-[bis(2-hydroxyethyl)amino]ethanol;2-methylbenzenesulfonic acid
CID 174886922

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbenzenesulfonic acid?
The IUPAC name of ethane;2-methylbenzenesulfonic acid (CID 54049338) is ethane;2-methylbenzenesulfonic acid.
What is the SMILES notation for ethane;2-methylbenzenesulfonic acid?
The canonical SMILES for ethane;2-methylbenzenesulfonic acid is CC.CC.CC.Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of ethane;2-methylbenzenesulfonic acid?
The InChIKey is LRUCSJJFCHZKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.3C2H6/c1-6-4-2-3-5-7(6)11(8,9)10;3*1-2/h2-5H,1H3,(H,8,9,10);3*1-2H3.
What are the key properties of ethane;2-methylbenzenesulfonic acid?
ethane;2-methylbenzenesulfonic acid has a molecular weight of 262.42 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbenzenesulfonic acid is sourced from PubChem (CID 54049338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).