sodium prop-2-enoxy sulfate

C3H5NaO5S — CID 138633937

IUPACsodium prop-2-enoxy sulfate
SMILESC=CCOOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H6O5S.Na/c1-2-3-7-8-9(4,5)6;/h2H,1,3H2,(H,4,5,6);/q;+1/p-1
InChIKeyRCPPVQUAPXOVHU-UHFFFAOYSA-M
MW176.12 g/mol
LogP-3.42
Rot. Bonds4

About sodium prop-2-enoxy sulfate

sodium prop-2-enoxy sulfate (PubChem CID 138633937) has the molecular formula C3H5NaO5S and a molecular weight of 176.12 g/mol. Its IUPAC name is sodium prop-2-enoxy sulfate.

Molecular Properties

Compound Namesodium prop-2-enoxy sulfate
PubChem CID138633937
Molecular FormulaC3H5NaO5S
Molecular Weight176.12 g/mol
Exact Mass175.98
IUPAC Namesodium prop-2-enoxy sulfate
SMILESC=CCOOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H6O5S.Na/c1-2-3-7-8-9(4,5)6;/h2H,1,3H2,(H,4,5,6);/q;+1/p-1
InChIKeyRCPPVQUAPXOVHU-UHFFFAOYSA-M
XLogP-3.42
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-3.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

lithium prop-2-enyl sulfate
CID 87403119
disodium;3-[2-(2-prop-2-enoxyethoxy)ethoxy]prop-1-ene;sulfate
CID 173410015
aluminum tris(prop-2-enyl sulfate)
CID 173336945
dipotassium;3-prop-2-enoxyprop-1-ene;sulfate
CID 173463307
magnesium;3-prop-2-enoxyprop-1-ene;sulfate
CID 87083397
disodium;azane;sulfonatooxy sulfate
CID 174725660
sodium;ethoxyethane;ethoxy sulfate
CID 88747488
sodium prop-2-enylsulfanyl sulfate
CID 23674984
lithium;potassium;sulfonatooxy sulfate
CID 175555490
bis(rubidium(1+));sulfonatooxy sulfate
CID 18406061
dicalcium sulfonatooxy sulfate
CID 159780487
strontium sulfonatooxy sulfate
CID 21114005

Frequently Asked Questions

What is the IUPAC name of sodium prop-2-enoxy sulfate?
The IUPAC name of sodium prop-2-enoxy sulfate (CID 138633937) is sodium prop-2-enoxy sulfate.
What is the SMILES notation for sodium prop-2-enoxy sulfate?
The canonical SMILES for sodium prop-2-enoxy sulfate is C=CCOOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium prop-2-enoxy sulfate?
The InChIKey is RCPPVQUAPXOVHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O5S.Na/c1-2-3-7-8-9(4,5)6;/h2H,1,3H2,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium prop-2-enoxy sulfate?
sodium prop-2-enoxy sulfate has a molecular weight of 176.12 g/mol, XLogP of -3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium prop-2-enoxy sulfate is sourced from PubChem (CID 138633937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).