(E)-2-methylbut-2-ene-1-sulfonic acid

C5H10O3S — CID 12506720

IUPAC(E)-2-methylbut-2-ene-1-sulfonic acid
SMILESC/C=C(\C)CS(=O)(=O)O
InChIInChI=1S/C5H10O3S/c1-3-5(2)4-9(6,7)8/h3H,4H2,1-2H3,(H,6,7,8)/b5-3+
InChIKeyPPXRNSZSSFUZNO-HWKANZROSA-N
MW150.20 g/mol
LogP0.84
Rot. Bonds2

About (E)-2-methylbut-2-ene-1-sulfonic acid

(E)-2-methylbut-2-ene-1-sulfonic acid (PubChem CID 12506720) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is (E)-2-methylbut-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-2-methylbut-2-ene-1-sulfonic acid
PubChem CID12506720
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name(E)-2-methylbut-2-ene-1-sulfonic acid
SMILESC/C=C(\C)CS(=O)(=O)O
InChIInChI=1S/C5H10O3S/c1-3-5(2)4-9(6,7)8/h3H,4H2,1-2H3,(H,6,7,8)/b5-3+
InChIKeyPPXRNSZSSFUZNO-HWKANZROSA-N
XLogP0.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methylprop-2-ene-1-sulfonic acid
CID 73800
(E)-but-2-ene-1-sulfonic acid
CID 12712111
Isobu-tylene sulfonic acid
CID 14981884
But-2-ene-2-sulfonic acid
CID 6713419
Methyl 3-methyl-2-butenyl sulfone
CID 13076814
Sodium 2-methyl-2-propenesulfonate
CID 20278184
(E)-but-2-ene-2-sulfonic acid
CID 17776567
(Z)-but-2-ene-2-sulfonic acid
CID 18644924
3-Methylbut-3-ene-1-sulfonic acid
CID 20661494
2-Methylprop-2-ene-1-sulfonic acid;yttrium
CID 20670845
3-Methylbut-2-ene-1-sulfinic acid
CID 21512276
3-Methylbut-2-ene-1-sulfinate
CID 21512277

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylbut-2-ene-1-sulfonic acid?
The IUPAC name of (E)-2-methylbut-2-ene-1-sulfonic acid (CID 12506720) is (E)-2-methylbut-2-ene-1-sulfonic acid.
What is the SMILES notation for (E)-2-methylbut-2-ene-1-sulfonic acid?
The canonical SMILES for (E)-2-methylbut-2-ene-1-sulfonic acid is C/C=C(\C)CS(=O)(=O)O.
What is the InChIKey of (E)-2-methylbut-2-ene-1-sulfonic acid?
The InChIKey is PPXRNSZSSFUZNO-HWKANZROSA-N. The full InChI is InChI=1S/C5H10O3S/c1-3-5(2)4-9(6,7)8/h3H,4H2,1-2H3,(H,6,7,8)/b5-3+.
What are the key properties of (E)-2-methylbut-2-ene-1-sulfonic acid?
(E)-2-methylbut-2-ene-1-sulfonic acid has a molecular weight of 150.20 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylbut-2-ene-1-sulfonic acid is sourced from PubChem (CID 12506720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).