sodium 9-methyldecane-1-sulfonate

C11H23NaO3S — CID 122480845

IUPACsodium 9-methyldecane-1-sulfonate
SMILESCC(C)CCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H24O3S.Na/c1-11(2)9-7-5-3-4-6-8-10-15(12,13)14;/h11H,3-10H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyRETKSXKUZYZZLI-UHFFFAOYSA-M
MW258.36 g/mol
LogP-0.08
Rot. Bonds9

About sodium 9-methyldecane-1-sulfonate

sodium 9-methyldecane-1-sulfonate (PubChem CID 122480845) has the molecular formula C11H23NaO3S and a molecular weight of 258.36 g/mol. Its IUPAC name is sodium 9-methyldecane-1-sulfonate.

Molecular Properties

Compound Namesodium 9-methyldecane-1-sulfonate
PubChem CID122480845
Molecular FormulaC11H23NaO3S
Molecular Weight258.36 g/mol
Exact Mass258.13
IUPAC Namesodium 9-methyldecane-1-sulfonate
SMILESCC(C)CCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H24O3S.Na/c1-11(2)9-7-5-3-4-6-8-10-15(12,13)14;/h11H,3-10H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyRETKSXKUZYZZLI-UHFFFAOYSA-M
XLogP-0.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 9-methyldecane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium 7-methyloctane-1-sulfonate
CID 122481716
disodium;decane-1,10-disulfonate
CID 87519177
lithium 3-methylbutane-1-sulfonate
CID 122481809
undecane-1,11-disulfonate
CID 23618255
bis(3-methylbutane-1-sulfonate);nickel(2+)
CID 18692785
16-methylheptadecane-1-sulfonic acid
CID 19380804
sodium dodecane-1-sulfonate
CID 23665726
sodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate
CID 154734391
azanium 6,6-difluorohexane-1-sulfonate
CID 134207381
8,8-difluorooctane-1-sulfonate;dimethylazanium
CID 134207248
disodium;dodecane-1-sulfonate;hydroxide
CID 141290299
2,22-dimethyltricosane
CID 58100191

Frequently Asked Questions

What is the IUPAC name of sodium 9-methyldecane-1-sulfonate?
The IUPAC name of sodium 9-methyldecane-1-sulfonate (CID 122480845) is sodium 9-methyldecane-1-sulfonate.
What is the SMILES notation for sodium 9-methyldecane-1-sulfonate?
The canonical SMILES for sodium 9-methyldecane-1-sulfonate is CC(C)CCCCCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 9-methyldecane-1-sulfonate?
The InChIKey is RETKSXKUZYZZLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24O3S.Na/c1-11(2)9-7-5-3-4-6-8-10-15(12,13)14;/h11H,3-10H2,1-2H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 9-methyldecane-1-sulfonate?
sodium 9-methyldecane-1-sulfonate has a molecular weight of 258.36 g/mol, XLogP of -0.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9-methyldecane-1-sulfonate is sourced from PubChem (CID 122480845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).