sodium;prop-1-ene;2-sulfinylethyl sulfate

C5H9NaO5S2 — CID 88834668

IUPACsodium;prop-1-ene;2-sulfinylethyl sulfate
SMILESC=CC.O=S=CCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H6.C2H4O5S2.Na/c1-3-2;3-8-2-1-7-9(4,5)6;/h3H,1H2,2H3;2H,1H2,(H,4,5,6);/q;;+1/p-1
InChIKeyAEAYTJIECHSWRS-UHFFFAOYSA-M
MW236.25 g/mol
LogP-3.33
Rot. Bonds3

About sodium;prop-1-ene;2-sulfinylethyl sulfate

sodium;prop-1-ene;2-sulfinylethyl sulfate (PubChem CID 88834668) has the molecular formula C5H9NaO5S2 and a molecular weight of 236.25 g/mol. Its IUPAC name is sodium;prop-1-ene;2-sulfinylethyl sulfate.

Molecular Properties

Compound Namesodium;prop-1-ene;2-sulfinylethyl sulfate
PubChem CID88834668
Molecular FormulaC5H9NaO5S2
Molecular Weight236.25 g/mol
Exact Mass235.98
IUPAC Namesodium;prop-1-ene;2-sulfinylethyl sulfate
SMILESC=CC.O=S=CCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H6.C2H4O5S2.Na/c1-3-2;3-8-2-1-7-9(4,5)6;/h3H,1H2,2H3;2H,1H2,(H,4,5,6);/q;;+1/p-1
InChIKeyAEAYTJIECHSWRS-UHFFFAOYSA-M
XLogP-3.33
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-3.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

lithium prop-2-enyl sulfate
CID 87403119
aluminum tris(prop-2-enyl sulfate)
CID 173336945
disodium;prop-1-ene;sulfate
CID 172734907
sodium;dodecyl sulfate;prop-1-ene
CID 159738369
sodium;ethoxyethane;phenol;prop-2-enyl sulfate
CID 173023164
sodium prop-2-enoxy sulfate
CID 138633937
ethyl-methyl-bis(prop-2-enyl)azanium;ethyl sulfate;sulfane
CID 175702679
sodium prop-2-enylsulfanyl sulfate
CID 23674984
ethyl sulfate;yttrium(3+)
CID 57361497
sodium hydroxymethyl sulfate
CID 23709001
dysprosium(3+);ethyl sulfate
CID 57346753
cadmium(2+);ethyl sulfate
CID 57361489

Frequently Asked Questions

What is the IUPAC name of sodium;prop-1-ene;2-sulfinylethyl sulfate?
The IUPAC name of sodium;prop-1-ene;2-sulfinylethyl sulfate (CID 88834668) is sodium;prop-1-ene;2-sulfinylethyl sulfate.
What is the SMILES notation for sodium;prop-1-ene;2-sulfinylethyl sulfate?
The canonical SMILES for sodium;prop-1-ene;2-sulfinylethyl sulfate is C=CC.O=S=CCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;prop-1-ene;2-sulfinylethyl sulfate?
The InChIKey is AEAYTJIECHSWRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6.C2H4O5S2.Na/c1-3-2;3-8-2-1-7-9(4,5)6;/h3H,1H2,2H3;2H,1H2,(H,4,5,6);/q;;+1/p-1.
What are the key properties of sodium;prop-1-ene;2-sulfinylethyl sulfate?
sodium;prop-1-ene;2-sulfinylethyl sulfate has a molecular weight of 236.25 g/mol, XLogP of -3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;prop-1-ene;2-sulfinylethyl sulfate is sourced from PubChem (CID 88834668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).