sodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate

C6H9NaO5S — CID 20668178

IUPACsodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate
SMILESC=CCOC(=O)C(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H10O5S.Na/c1-3-4-11-6(7)5(2)12(8,9)10;/h3,5H,1,4H2,2H3,(H,8,9,10);/q;+1/p-1
InChIKeyDTYDGRIBRSTTAP-UHFFFAOYSA-M
MW216.19 g/mol
LogP-3.35
Rot. Bonds4

About sodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate

sodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate (PubChem CID 20668178) has the molecular formula C6H9NaO5S and a molecular weight of 216.19 g/mol. Its IUPAC name is sodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate
PubChem CID20668178
Molecular FormulaC6H9NaO5S
Molecular Weight216.19 g/mol
Exact Mass216.01
IUPAC Namesodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate
SMILESC=CCOC(=O)C(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H10O5S.Na/c1-3-4-11-6(7)5(2)12(8,9)10;/h3,5H,1,4H2,2H3,(H,8,9,10);/q;+1/p-1
InChIKeyDTYDGRIBRSTTAP-UHFFFAOYSA-M
XLogP-3.35
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-3.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-Sulfopropyl acrylate potassium salt
CID 23663682
2-Propenoic acid, 2-methyl-, 2-sulfoethyl ester, sodium salt (1:1)
CID 23678855
2-Propenoic acid, 3-sulfopropyl ester, sodium salt (1:1)
CID 23672304
Acrylic acid, 3-(ethylsulfonyl)-, ethyl ester
CID 6435230
ethyl (E)-3-methylsulfonylprop-2-enoate
CID 89254910
3-Prop-2-enoyloxypropane-1-sulfonate
CID 18783647
Sodium 3-(methacryloyloxy)propane-1-sulfonate
CID 23664292
Sodium 1-(2-methylprop-2-enoyloxy)propane-1-sulfonate
CID 23672218
Sodium 4-prop-2-enoyloxybutane-1-sulfonate
CID 23680457
Sodium 2-prop-2-enoyloxyethanesulfonate
CID 23682460
CID 24201882
CID 24201882
methyl (Z)-3-ethylsulfonyloxyprop-2-enoate
CID 134862579

Frequently Asked Questions

What is the IUPAC name of sodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate?
The IUPAC name of sodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate (CID 20668178) is sodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate.
What is the SMILES notation for sodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate?
The canonical SMILES for sodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate is C=CCOC(=O)C(C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate?
The InChIKey is DTYDGRIBRSTTAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O5S.Na/c1-3-4-11-6(7)5(2)12(8,9)10;/h3,5H,1,4H2,2H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate?
sodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate has a molecular weight of 216.19 g/mol, XLogP of -3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate is sourced from PubChem (CID 20668178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).