sodium;benzene;dodecane-1-sulfonate

C18H31NaO3S — CID 87709853

IUPACsodium;benzene;dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)[O-].[Na+].c1ccccc1
InChIInChI=1S/C12H26O3S.C6H6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;1-2-4-6-5-3-1;/h2-12H2,1H3,(H,13,14,15);1-6H;/q;;+1/p-1
InChIKeyYSZNUHRXPULUMU-UHFFFAOYSA-M
MW350.50 g/mol
LogP2.14
Rot. Bonds11

About sodium;benzene;dodecane-1-sulfonate

sodium;benzene;dodecane-1-sulfonate (PubChem CID 87709853) has the molecular formula C18H31NaO3S and a molecular weight of 350.50 g/mol. Its IUPAC name is sodium;benzene;dodecane-1-sulfonate.

Molecular Properties

Compound Namesodium;benzene;dodecane-1-sulfonate
PubChem CID87709853
Molecular FormulaC18H31NaO3S
Molecular Weight350.50 g/mol
Exact Mass350.19
IUPAC Namesodium;benzene;dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)[O-].[Na+].c1ccccc1
InChIInChI=1S/C12H26O3S.C6H6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;1-2-4-6-5-3-1;/h2-12H2,1H3,(H,13,14,15);1-6H;/q;;+1/p-1
InChIKeyYSZNUHRXPULUMU-UHFFFAOYSA-M
XLogP2.14
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.14
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'}

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Related Compounds

sodium dodecane-1-sulfonate
CID 23665726
disodium;dodecane-1-sulfonate;hydroxide
CID 141290299
CID 21277428
CID 21277428
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
potassium tridecane-1-sulfonate
CID 23711351
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
sodium;pentane-1-sulfonate;hydrate
CID 23693099
zinc bis(tetradecane-1-sulfonate)
CID 139716467

Frequently Asked Questions

What is the IUPAC name of sodium;benzene;dodecane-1-sulfonate?
The IUPAC name of sodium;benzene;dodecane-1-sulfonate (CID 87709853) is sodium;benzene;dodecane-1-sulfonate.
What is the SMILES notation for sodium;benzene;dodecane-1-sulfonate?
The canonical SMILES for sodium;benzene;dodecane-1-sulfonate is CCCCCCCCCCCCS(=O)(=O)[O-].[Na+].c1ccccc1.
What is the InChIKey of sodium;benzene;dodecane-1-sulfonate?
The InChIKey is YSZNUHRXPULUMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O3S.C6H6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;1-2-4-6-5-3-1;/h2-12H2,1H3,(H,13,14,15);1-6H;/q;;+1/p-1.
What are the key properties of sodium;benzene;dodecane-1-sulfonate?
sodium;benzene;dodecane-1-sulfonate has a molecular weight of 350.50 g/mol, XLogP of 2.14, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzene;dodecane-1-sulfonate is sourced from PubChem (CID 87709853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).