sodium 2-methyl-3-sulfopropan-1-olate

C4H9NaO4S — CID 141285329

IUPACsodium 2-methyl-3-sulfopropan-1-olate
SMILESCC(C[O-])CS(=O)(=O)O.[Na+]
InChIInChI=1S/C4H9O4S.Na/c1-4(2-5)3-9(6,7)8;/h4H,2-3H2,1H3,(H,6,7,8);/q-1;+1
InChIKeyPMGCWKGRAUIUCB-UHFFFAOYSA-N
MW176.17 g/mol
LogP-4.13
Rot. Bonds3

About sodium 2-methyl-3-sulfopropan-1-olate

sodium 2-methyl-3-sulfopropan-1-olate (PubChem CID 141285329) has the molecular formula C4H9NaO4S and a molecular weight of 176.17 g/mol. Its IUPAC name is sodium 2-methyl-3-sulfopropan-1-olate.

Molecular Properties

Compound Namesodium 2-methyl-3-sulfopropan-1-olate
PubChem CID141285329
Molecular FormulaC4H9NaO4S
Molecular Weight176.17 g/mol
Exact Mass176.01
IUPAC Namesodium 2-methyl-3-sulfopropan-1-olate
SMILESCC(C[O-])CS(=O)(=O)O.[Na+]
InChIInChI=1S/C4H9O4S.Na/c1-4(2-5)3-9(6,7)8;/h4H,2-3H2,1H3,(H,6,7,8);/q-1;+1
InChIKeyPMGCWKGRAUIUCB-UHFFFAOYSA-N
XLogP-4.13
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-4.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxypropane-1-sulfonic acid
CID 104038
1-Hydroxy-2-methyl-1-propanesulfonic acid
CID 414869
1,3-Propanedisulfonic acid, monoethyl ester
CID 152512
3-Methylsulfonyloxypropane-1-sulfonic acid
CID 268018
3-Hydroxy-2-methyl-1-propanesulfonic acid
CID 413444
CID 170844406
CID 170844406
Sodium 4-ethoxybutane-1-sulfonic acid
CID 24180925
Sodium 1-hydroxy-2-methylpropane-1-sulfonic acid
CID 54598567
Sodium 3-hydroxy-2-methylpropane-1-sulfonic acid
CID 54611972
2-Methylpropyl ethanesulfonate
CID 14343026
1-Methoxypropane-1-sulfonic acid
CID 18941454
3-Methylperoxypropane-1-sulfonic acid
CID 21053402

Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-3-sulfopropan-1-olate?
The IUPAC name of sodium 2-methyl-3-sulfopropan-1-olate (CID 141285329) is sodium 2-methyl-3-sulfopropan-1-olate.
What is the SMILES notation for sodium 2-methyl-3-sulfopropan-1-olate?
The canonical SMILES for sodium 2-methyl-3-sulfopropan-1-olate is CC(C[O-])CS(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-methyl-3-sulfopropan-1-olate?
The InChIKey is PMGCWKGRAUIUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O4S.Na/c1-4(2-5)3-9(6,7)8;/h4H,2-3H2,1H3,(H,6,7,8);/q-1;+1.
What are the key properties of sodium 2-methyl-3-sulfopropan-1-olate?
sodium 2-methyl-3-sulfopropan-1-olate has a molecular weight of 176.17 g/mol, XLogP of -4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-3-sulfopropan-1-olate is sourced from PubChem (CID 141285329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).