sodium 1-methoxytridecane-1-sulfonate

C14H29NaO4S — CID 162329111

IUPACsodium 1-methoxytridecane-1-sulfonate
SMILESCCCCCCCCCCCCC(OC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H30O4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14(18-2)19(15,16)17;/h14H,3-13H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyJOWWSFZTXSDTBX-UHFFFAOYSA-M
MW316.44 g/mol
LogP0.82
Rot. Bonds13

About sodium 1-methoxytridecane-1-sulfonate

sodium 1-methoxytridecane-1-sulfonate (PubChem CID 162329111) has the molecular formula C14H29NaO4S and a molecular weight of 316.44 g/mol. Its IUPAC name is sodium 1-methoxytridecane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-methoxytridecane-1-sulfonate
PubChem CID162329111
Molecular FormulaC14H29NaO4S
Molecular Weight316.44 g/mol
Exact Mass316.17
IUPAC Namesodium 1-methoxytridecane-1-sulfonate
SMILESCCCCCCCCCCCCC(OC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H30O4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14(18-2)19(15,16)17;/h14H,3-13H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyJOWWSFZTXSDTBX-UHFFFAOYSA-M
XLogP0.82
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 50.82
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

tridecane-6-sulfonate
CID 140615797
sodium tetradecane-3-sulfonate
CID 23675778
sodium 2-heptylhexadecyl sulfate
CID 101287328
sodium 2-tetradecyltricosyl sulfate
CID 101287685
sodium 2-hexadecyldocosyl sulfate
CID 101289268
sodium 2-undecyloctadecyl sulfate
CID 101287546
sodium 2-nonylicosyl sulfate
CID 101287456
sodium 2-nonadecyldocosyl sulfate
CID 101289328
potassium heptacosane-11-sulfonate
CID 175163230
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
sodium tetratriacontan-17-yl sulfate
CID 23708197

Frequently Asked Questions

What is the IUPAC name of sodium 1-methoxytridecane-1-sulfonate?
The IUPAC name of sodium 1-methoxytridecane-1-sulfonate (CID 162329111) is sodium 1-methoxytridecane-1-sulfonate.
What is the SMILES notation for sodium 1-methoxytridecane-1-sulfonate?
The canonical SMILES for sodium 1-methoxytridecane-1-sulfonate is CCCCCCCCCCCCC(OC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-methoxytridecane-1-sulfonate?
The InChIKey is JOWWSFZTXSDTBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30O4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14(18-2)19(15,16)17;/h14H,3-13H2,1-2H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 1-methoxytridecane-1-sulfonate?
sodium 1-methoxytridecane-1-sulfonate has a molecular weight of 316.44 g/mol, XLogP of 0.82, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methoxytridecane-1-sulfonate is sourced from PubChem (CID 162329111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).