potassium 3-prop-2-enoyloxypropane-1-sulfonate

C6H9KO5S — CID 23663682

IUPACpotassium 3-prop-2-enoyloxypropane-1-sulfonate
SMILESC=CC(=O)OCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C6H10O5S.K/c1-2-6(7)11-4-3-5-12(8,9)10;/h2H,1,3-5H2,(H,8,9,10);/q;+1/p-1
InChIKeyVSFOXJWBPGONDR-UHFFFAOYSA-M
MW232.30 g/mol
LogP-3.35
Rot. Bonds5

About potassium 3-prop-2-enoyloxypropane-1-sulfonate

potassium 3-prop-2-enoyloxypropane-1-sulfonate (PubChem CID 23663682) has the molecular formula C6H9KO5S and a molecular weight of 232.30 g/mol. Its IUPAC name is potassium 3-prop-2-enoyloxypropane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-prop-2-enoyloxypropane-1-sulfonate
PubChem CID23663682
Molecular FormulaC6H9KO5S
Molecular Weight232.30 g/mol
Exact Mass231.98
IUPAC Namepotassium 3-prop-2-enoyloxypropane-1-sulfonate
SMILESC=CC(=O)OCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C6H10O5S.K/c1-2-6(7)11-4-3-5-12(8,9)10;/h2H,1,3-5H2,(H,8,9,10);/q;+1/p-1
InChIKeyVSFOXJWBPGONDR-UHFFFAOYSA-M
XLogP-3.35
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-3.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium bis(2-prop-2-enoyloxyethanesulfonate)
CID 142701395
sodium 2-prop-2-enoyloxyethanesulfonate
CID 23682460
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate
CID 150380231
3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
CID 118143563
4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
2-hydroxyethyl prop-2-enoate sulfate
CID 20566072
5-prop-2-enoyloxypentane-1-sulfonic acid
CID 87566091
azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate
CID 141149083

Frequently Asked Questions

What is the IUPAC name of potassium 3-prop-2-enoyloxypropane-1-sulfonate?
The IUPAC name of potassium 3-prop-2-enoyloxypropane-1-sulfonate (CID 23663682) is potassium 3-prop-2-enoyloxypropane-1-sulfonate.
What is the SMILES notation for potassium 3-prop-2-enoyloxypropane-1-sulfonate?
The canonical SMILES for potassium 3-prop-2-enoyloxypropane-1-sulfonate is C=CC(=O)OCCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-prop-2-enoyloxypropane-1-sulfonate?
The InChIKey is VSFOXJWBPGONDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O5S.K/c1-2-6(7)11-4-3-5-12(8,9)10;/h2H,1,3-5H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of potassium 3-prop-2-enoyloxypropane-1-sulfonate?
potassium 3-prop-2-enoyloxypropane-1-sulfonate has a molecular weight of 232.30 g/mol, XLogP of -3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-prop-2-enoyloxypropane-1-sulfonate is sourced from PubChem (CID 23663682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).