sodium 2-methylprop-2-ene-1-sulfonate

C4H7NaO3S — CID 23663624

IUPACsodium 2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H8O3S.Na/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);/q;+1/p-1
InChIKeySZHIIIPPJJXYRY-UHFFFAOYSA-M
MW158.15 g/mol
LogP-2.89
Rot. Bonds2

About sodium 2-methylprop-2-ene-1-sulfonate

sodium 2-methylprop-2-ene-1-sulfonate (PubChem CID 23663624) has the molecular formula C4H7NaO3S and a molecular weight of 158.15 g/mol. Its IUPAC name is sodium 2-methylprop-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 2-methylprop-2-ene-1-sulfonate
PubChem CID23663624
Molecular FormulaC4H7NaO3S
Molecular Weight158.15 g/mol
Exact Mass158.00
IUPAC Namesodium 2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H8O3S.Na/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);/q;+1/p-1
InChIKeySZHIIIPPJJXYRY-UHFFFAOYSA-M
XLogP-2.89
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-2.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

sodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate
CID 131717193
4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate
CID 88537130
benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate
CID 19803329
2-methylprop-2-ene-1-sulfonic acid;yttrium
CID 20670845
magnesium;hydride;2-methylprop-2-ene-1-sulfonic acid
CID 174879880
calcium;hydride;2-methylprop-2-ene-1-sulfonic acid
CID 174879873
disodium;benzenesulfonate;dodecyl benzenesulfonate;2-methylprop-2-ene-1-sulfonate
CID 173198748
sodium;ethanesulfonate;hydrate
CID 23680479
N,N-diethylethanamine;2-methylprop-2-ene-1-sulfonic acid
CID 174514420
sodium 2-(2-methylprop-2-enoylsulfanyl)ethanesulfonate
CID 118002499
2-methoxy-2-oxoethanesulfonate
CID 86306875
sodium 1-hydroxyethenesulfonate
CID 23720822

Frequently Asked Questions

What is the IUPAC name of sodium 2-methylprop-2-ene-1-sulfonate?
The IUPAC name of sodium 2-methylprop-2-ene-1-sulfonate (CID 23663624) is sodium 2-methylprop-2-ene-1-sulfonate.
What is the SMILES notation for sodium 2-methylprop-2-ene-1-sulfonate?
The canonical SMILES for sodium 2-methylprop-2-ene-1-sulfonate is C=C(C)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methylprop-2-ene-1-sulfonate?
The InChIKey is SZHIIIPPJJXYRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O3S.Na/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 2-methylprop-2-ene-1-sulfonate?
sodium 2-methylprop-2-ene-1-sulfonate has a molecular weight of 158.15 g/mol, XLogP of -2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methylprop-2-ene-1-sulfonate is sourced from PubChem (CID 23663624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).