ethenesulfonic acid;2-methylbuta-1,3-diene

C7H12O3S — CID 162209988

IUPACethenesulfonic acid;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.C=CS(=O)(=O)O
InChIInChI=1S/C5H8.C2H4O3S/c1-4-5(2)3;1-2-6(3,4)5/h4H,1-2H2,3H3;2H,1H2,(H,3,4,5)
InChIKeyZSSGVZGJSYWFOF-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.77
Rot. Bonds2

About ethenesulfonic acid;2-methylbuta-1,3-diene

ethenesulfonic acid;2-methylbuta-1,3-diene (PubChem CID 162209988) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethenesulfonic acid;2-methylbuta-1,3-diene.

Molecular Properties

Compound Nameethenesulfonic acid;2-methylbuta-1,3-diene
PubChem CID162209988
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameethenesulfonic acid;2-methylbuta-1,3-diene
SMILESC=CC(=C)C.C=CS(=O)(=O)O
InChIInChI=1S/C5H8.C2H4O3S/c1-4-5(2)3;1-2-6(3,4)5/h4H,1-2H2,3H3;2H,1H2,(H,3,4,5)
InChIKeyZSSGVZGJSYWFOF-UHFFFAOYSA-N
XLogP1.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid
CID 162245902
sodium;ethenesulfonic acid;hydride;hydrate
CID 174630321
acetic acid;2-methylbuta-1,3-diene
CID 162329319
bis(buta-1,3-diene);2-methylbuta-1,3-diene
CID 161391360
formonitrile;2-methylbuta-1,3-diene
CID 159945395
methoxymethane;2-methylbuta-1,3-diene
CID 159763877
2-methylbuta-1,3-diene;2-methylpropane
CID 19064095
but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane
CID 159903560
buta-1,3-diene;2,3-dimethylbuta-1,3-diene;2-methylbuta-1,3-diene
CID 163756056
2-methylbuta-1,3-diene;pentane-2,4-dione
CID 18795140
ethenesulfonic acid;1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 19833290
but-3-en-2-one;hydrochloride
CID 172746503

Frequently Asked Questions

What is the IUPAC name of ethenesulfonic acid;2-methylbuta-1,3-diene?
The IUPAC name of ethenesulfonic acid;2-methylbuta-1,3-diene (CID 162209988) is ethenesulfonic acid;2-methylbuta-1,3-diene.
What is the SMILES notation for ethenesulfonic acid;2-methylbuta-1,3-diene?
The canonical SMILES for ethenesulfonic acid;2-methylbuta-1,3-diene is C=CC(=C)C.C=CS(=O)(=O)O.
What is the InChIKey of ethenesulfonic acid;2-methylbuta-1,3-diene?
The InChIKey is ZSSGVZGJSYWFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.C2H4O3S/c1-4-5(2)3;1-2-6(3,4)5/h4H,1-2H2,3H3;2H,1H2,(H,3,4,5).
What are the key properties of ethenesulfonic acid;2-methylbuta-1,3-diene?
ethenesulfonic acid;2-methylbuta-1,3-diene has a molecular weight of 176.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenesulfonic acid;2-methylbuta-1,3-diene is sourced from PubChem (CID 162209988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).