disodium;1-prop-2-enoxydodecane;sulfate

C15H30Na2O5S — CID 173057156

IUPACdisodium;1-prop-2-enoxydodecane;sulfate
SMILESC=CCOCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C15H30O.2Na.H2O4S/c1-3-5-6-7-8-9-10-11-12-13-15-16-14-4-2;;;1-5(2,3)4/h4H,2-3,5-15H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyIWQYTCUXTWINGZ-UHFFFAOYSA-L
MW368.45 g/mol
LogP-2.22
Rot. Bonds13

About disodium;1-prop-2-enoxydodecane;sulfate

disodium;1-prop-2-enoxydodecane;sulfate (PubChem CID 173057156) has the molecular formula C15H30Na2O5S and a molecular weight of 368.45 g/mol. Its IUPAC name is disodium;1-prop-2-enoxydodecane;sulfate.

Molecular Properties

Compound Namedisodium;1-prop-2-enoxydodecane;sulfate
PubChem CID173057156
Molecular FormulaC15H30Na2O5S
Molecular Weight368.45 g/mol
Exact Mass368.16
IUPAC Namedisodium;1-prop-2-enoxydodecane;sulfate
SMILESC=CCOCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C15H30O.2Na.H2O4S/c1-3-5-6-7-8-9-10-11-12-13-15-16-14-4-2;;;1-5(2,3)4/h4H,2-3,5-15H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyIWQYTCUXTWINGZ-UHFFFAOYSA-L
XLogP-2.22
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 5-2.22
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

disodium;1-tridecoxytridecane;sulfate
CID 57376278
disodium;1-hexadecoxyoctadecane;sulfate
CID 175155385
1-prop-2-enoxypentane;zirconium
CID 175164581
zinc;1-dodecoxydodecane;sulfate
CID 23023257
dialuminum;1-tetradecoxytetradecane;trisulfate
CID 173452231
ethene;1-prop-2-enoxypentane;hydrate
CID 174881313
diazanium;1-hexadecoxyhexadecane;sulfate
CID 158502564
disodium;1-dodecoxydodecane;sulfuric acid;sulfate
CID 173313196
formic acid;1-prop-2-enoxypentane
CID 174234349
disodium;3-[2-(2-prop-2-enoxyethoxy)ethoxy]prop-1-ene;sulfate
CID 173410015
sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate
CID 58827399
disodium;1-hexadecoxyhexadecane;oxirane;sulfate
CID 174533753

Frequently Asked Questions

What is the IUPAC name of disodium;1-prop-2-enoxydodecane;sulfate?
The IUPAC name of disodium;1-prop-2-enoxydodecane;sulfate (CID 173057156) is disodium;1-prop-2-enoxydodecane;sulfate.
What is the SMILES notation for disodium;1-prop-2-enoxydodecane;sulfate?
The canonical SMILES for disodium;1-prop-2-enoxydodecane;sulfate is C=CCOCCCCCCCCCCCC.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;1-prop-2-enoxydodecane;sulfate?
The InChIKey is IWQYTCUXTWINGZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H30O.2Na.H2O4S/c1-3-5-6-7-8-9-10-11-12-13-15-16-14-4-2;;;1-5(2,3)4/h4H,2-3,5-15H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;1-prop-2-enoxydodecane;sulfate?
disodium;1-prop-2-enoxydodecane;sulfate has a molecular weight of 368.45 g/mol, XLogP of -2.22, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-prop-2-enoxydodecane;sulfate is sourced from PubChem (CID 173057156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).