azane;2-ethenyl-4-methylbenzenesulfonic acid

C9H13NO3S — CID 173319527

IUPACazane;2-ethenyl-4-methylbenzenesulfonic acid
SMILESC=Cc1cc(C)ccc1S(=O)(=O)O.N
InChIInChI=1S/C9H10O3S.H3N/c1-3-8-6-7(2)4-5-9(8)13(10,11)12;/h3-6H,1H2,2H3,(H,10,11,12);1H3
InChIKeyBCVDIOHAJKSKCM-UHFFFAOYSA-N
MW215.27 g/mol
LogP2.05
Rot. Bonds2

About azane;2-ethenyl-4-methylbenzenesulfonic acid

azane;2-ethenyl-4-methylbenzenesulfonic acid (PubChem CID 173319527) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is azane;2-ethenyl-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameazane;2-ethenyl-4-methylbenzenesulfonic acid
PubChem CID173319527
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Nameazane;2-ethenyl-4-methylbenzenesulfonic acid
SMILESC=Cc1cc(C)ccc1S(=O)(=O)O.N
InChIInChI=1S/C9H10O3S.H3N/c1-3-8-6-7(2)4-5-9(8)13(10,11)12;/h3-6H,1H2,2H3,(H,10,11,12);1H3
InChIKeyBCVDIOHAJKSKCM-UHFFFAOYSA-N
XLogP2.05
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-ethenylbenzenesulfonic acid
CID 21496871
2-ethenylbenzenesulfonic acid
CID 161490655
lithium;2-ethenylbenzenesulfonic acid;hydride
CID 173052957
2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid
CID 132604891
potassium 5-methyl-2-sulfophenolate
CID 101301357
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid
CID 141126417
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,3-dichloro-4-ethenylbenzenesulfonic acid
CID 20549537
4-amino-6-ethenylbenzene-1,3-disulfonic acid
CID 88635453

Frequently Asked Questions

What is the IUPAC name of azane;2-ethenyl-4-methylbenzenesulfonic acid?
The IUPAC name of azane;2-ethenyl-4-methylbenzenesulfonic acid (CID 173319527) is azane;2-ethenyl-4-methylbenzenesulfonic acid.
What is the SMILES notation for azane;2-ethenyl-4-methylbenzenesulfonic acid?
The canonical SMILES for azane;2-ethenyl-4-methylbenzenesulfonic acid is C=Cc1cc(C)ccc1S(=O)(=O)O.N.
What is the InChIKey of azane;2-ethenyl-4-methylbenzenesulfonic acid?
The InChIKey is BCVDIOHAJKSKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S.H3N/c1-3-8-6-7(2)4-5-9(8)13(10,11)12;/h3-6H,1H2,2H3,(H,10,11,12);1H3.
What are the key properties of azane;2-ethenyl-4-methylbenzenesulfonic acid?
azane;2-ethenyl-4-methylbenzenesulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-ethenyl-4-methylbenzenesulfonic acid is sourced from PubChem (CID 173319527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).