sodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate

C14H27NaO5S — CID 101033624

IUPACsodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate
SMILESC=C(CS(=O)(=O)[O-])OCOCCCCCCCCCC.[Na+]
InChIInChI=1S/C14H28O5S.Na/c1-3-4-5-6-7-8-9-10-11-18-13-19-14(2)12-20(15,16)17;/h2-13H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyGDIBGVFXBAIOIS-UHFFFAOYSA-M
MW330.42 g/mol
LogP0.18
Rot. Bonds14

About sodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate

sodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate (PubChem CID 101033624) has the molecular formula C14H27NaO5S and a molecular weight of 330.42 g/mol. Its IUPAC name is sodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate
PubChem CID101033624
Molecular FormulaC14H27NaO5S
Molecular Weight330.42 g/mol
Exact Mass330.15
IUPAC Namesodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate
SMILESC=C(CS(=O)(=O)[O-])OCOCCCCCCCCCC.[Na+]
InChIInChI=1S/C14H28O5S.Na/c1-3-4-5-6-7-8-9-10-11-18-13-19-14(2)12-20(15,16)17;/h2-13H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyGDIBGVFXBAIOIS-UHFFFAOYSA-M
XLogP0.18
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloroprop-1-en-2-yloxymethoxy)dodecane
CID 14616115
disodium;1-tridecoxytridecane;sulfate
CID 57376278
disodium;1-hexadecoxyoctadecane;sulfate
CID 175155385
sodium dodecoxymethanesulfonate
CID 58827401
disodium;1-dodecoxydodecane;sulfuric acid;sulfate
CID 173313196
2-dodecoxy-2-oxoethanesulfonate
CID 58133401
diazanium;1-hexadecoxyhexadecane;sulfate
CID 158502564
dialuminum;1-tetradecoxytetradecane;trisulfate
CID 173452231
zinc;1-dodecoxydodecane;sulfate
CID 23023257
sodium 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonate
CID 175793635
sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate
CID 153455572
disodium;1-prop-2-enoxydodecane;sulfate
CID 173057156

Frequently Asked Questions

What is the IUPAC name of sodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate?
The IUPAC name of sodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate (CID 101033624) is sodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate.
What is the SMILES notation for sodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate?
The canonical SMILES for sodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate is C=C(CS(=O)(=O)[O-])OCOCCCCCCCCCC.[Na+].
What is the InChIKey of sodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate?
The InChIKey is GDIBGVFXBAIOIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H28O5S.Na/c1-3-4-5-6-7-8-9-10-11-18-13-19-14(2)12-20(15,16)17;/h2-13H2,1H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate?
sodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate has a molecular weight of 330.42 g/mol, XLogP of 0.18, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(decoxymethoxy)prop-2-ene-1-sulfonate is sourced from PubChem (CID 101033624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).