sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate

C9H11NaO4S — CID 141296365

IUPACsodium;2-ethenyl-3-methylbenzenesulfonate;hydrate
SMILESC=Cc1c(C)cccc1S(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C9H10O3S.Na.H2O/c1-3-8-7(2)5-4-6-9(8)13(10,11)12;;/h3-6H,1H2,2H3,(H,10,11,12);;1H2/q;+1;/p-1
InChIKeyAEAQKZJXTBYVFQ-UHFFFAOYSA-M
MW238.24 g/mol
LogP-2.28
Rot. Bonds2

About sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate

sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate (PubChem CID 141296365) has the molecular formula C9H11NaO4S and a molecular weight of 238.24 g/mol. Its IUPAC name is sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate.

Molecular Properties

Compound Namesodium;2-ethenyl-3-methylbenzenesulfonate;hydrate
PubChem CID141296365
Molecular FormulaC9H11NaO4S
Molecular Weight238.24 g/mol
Exact Mass238.03
IUPAC Namesodium;2-ethenyl-3-methylbenzenesulfonate;hydrate
SMILESC=Cc1c(C)cccc1S(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C9H10O3S.Na.H2O/c1-3-8-7(2)5-4-6-9(8)13(10,11)12;;/h3-6H,1H2,2H3,(H,10,11,12);;1H2/q;+1;/p-1
InChIKeyAEAQKZJXTBYVFQ-UHFFFAOYSA-M
XLogP-2.28
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-2.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-ethenyl-2-ethylbenzenesulfonate
CID 88933140
sodium 8-methylnaphthalene-1-sulfonate
CID 101315117
acetylene;2-ethenyl-1,3-dimethylbenzene
CID 142972019
calcium bis(5-methylnaphthalene-1-sulfonate)
CID 101317270
2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746
cesium 2-ethenylbenzenesulfonate
CID 87464479
sodium 5,8-dimethylnaphthalene-1-sulfonate
CID 101324170
2-methyl-6-sulfonatobenzoate
CID 20760991
2,6-dimethylbenzenesulfonate
CID 3015432
sodium 3-amino-2-methylbenzenesulfonate
CID 101303613
disodium;2-(4-methylphenyl)benzene-1,3-disulfonate
CID 172862154
potassium 2,6-dimethylbenzenesulfonate
CID 23703042

Frequently Asked Questions

What is the IUPAC name of sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate?
The IUPAC name of sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate (CID 141296365) is sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate.
What is the SMILES notation for sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate?
The canonical SMILES for sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate is C=Cc1c(C)cccc1S(=O)(=O)[O-].O.[Na+].
What is the InChIKey of sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate?
The InChIKey is AEAQKZJXTBYVFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O3S.Na.H2O/c1-3-8-7(2)5-4-6-9(8)13(10,11)12;;/h3-6H,1H2,2H3,(H,10,11,12);;1H2/q;+1;/p-1.
What are the key properties of sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate?
sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate has a molecular weight of 238.24 g/mol, XLogP of -2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate is sourced from PubChem (CID 141296365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).