sodium dodecoxymethanesulfonate

C13H27NaO4S — CID 58827401

IUPACsodium dodecoxymethanesulfonate
SMILESCCCCCCCCCCCCOCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-18(14,15)16;/h2-13H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeySHBTZMPOTIUTHV-UHFFFAOYSA-M
MW302.41 g/mol
LogP0.43
Rot. Bonds13

About sodium dodecoxymethanesulfonate

sodium dodecoxymethanesulfonate (PubChem CID 58827401) has the molecular formula C13H27NaO4S and a molecular weight of 302.41 g/mol. Its IUPAC name is sodium dodecoxymethanesulfonate.

Molecular Properties

Compound Namesodium dodecoxymethanesulfonate
PubChem CID58827401
Molecular FormulaC13H27NaO4S
Molecular Weight302.41 g/mol
Exact Mass302.15
IUPAC Namesodium dodecoxymethanesulfonate
SMILESCCCCCCCCCCCCOCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-18(14,15)16;/h2-13H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeySHBTZMPOTIUTHV-UHFFFAOYSA-M
XLogP0.43
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium;1-tridecoxytridecane;sulfate
CID 57376278
disodium;1-hexadecoxyoctadecane;sulfate
CID 175155385
dialuminum;1-tetradecoxytetradecane;trisulfate
CID 173452231
diazanium;1-hexadecoxyhexadecane;sulfate
CID 158502564
zinc;1-dodecoxydodecane;sulfate
CID 23023257
sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate
CID 153455572
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
disodium;1-dodecoxydodecane;sulfuric acid;sulfate
CID 173313196
sodium 4-decoxybutyl sulfate
CID 23689434
sodium (3-dodecoxy-2-prop-2-enoxypropoxy)methanesulfonate
CID 58827399
disodium;1-hexadecoxyhexadecane;oxirane;sulfate
CID 174533753
sodium 2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 175691415

Frequently Asked Questions

What is the IUPAC name of sodium dodecoxymethanesulfonate?
The IUPAC name of sodium dodecoxymethanesulfonate (CID 58827401) is sodium dodecoxymethanesulfonate.
What is the SMILES notation for sodium dodecoxymethanesulfonate?
The canonical SMILES for sodium dodecoxymethanesulfonate is CCCCCCCCCCCCOCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium dodecoxymethanesulfonate?
The InChIKey is SHBTZMPOTIUTHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-18(14,15)16;/h2-13H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium dodecoxymethanesulfonate?
sodium dodecoxymethanesulfonate has a molecular weight of 302.41 g/mol, XLogP of 0.43, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dodecoxymethanesulfonate is sourced from PubChem (CID 58827401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).