sodium;benzene;1-sulfonatosulfanyldodecane

C18H31NaO3S2 — CID 174431754

IUPACsodium;benzene;1-sulfonatosulfanyldodecane
SMILESCCCCCCCCCCCCSS(=O)(=O)[O-].[Na+].c1ccccc1
InChIInChI=1S/C12H26O3S2.C6H6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-2-4-6-5-3-1;/h2-12H2,1H3,(H,13,14,15);1-6H;/q;;+1/p-1
InChIKeyABPCACUUGMCZGE-UHFFFAOYSA-M
MW382.57 g/mol
LogP2.79
Rot. Bonds12

About sodium;benzene;1-sulfonatosulfanyldodecane

sodium;benzene;1-sulfonatosulfanyldodecane (PubChem CID 174431754) has the molecular formula C18H31NaO3S2 and a molecular weight of 382.57 g/mol. Its IUPAC name is sodium;benzene;1-sulfonatosulfanyldodecane.

Molecular Properties

Compound Namesodium;benzene;1-sulfonatosulfanyldodecane
PubChem CID174431754
Molecular FormulaC18H31NaO3S2
Molecular Weight382.57 g/mol
Exact Mass382.16
IUPAC Namesodium;benzene;1-sulfonatosulfanyldodecane
SMILESCCCCCCCCCCCCSS(=O)(=O)[O-].[Na+].c1ccccc1
InChIInChI=1S/C12H26O3S2.C6H6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-2-4-6-5-3-1;/h2-12H2,1H3,(H,13,14,15);1-6H;/q;;+1/p-1
InChIKeyABPCACUUGMCZGE-UHFFFAOYSA-M
XLogP2.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium 1-sulfonatosulfanyldodecane
CID 23710489
sodium;benzene;dodecane-1-sulfonate
CID 87709853
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
1-methylsulfonylsulfanyldodecane
CID 3666466
1-methylsulfonylsulfanyldecane
CID 5225635
1-sulfosulfanyldodecane
CID 10357698
sodium 1-hexyl-4-(sulfonatosulfanylmethyl)benzene
CID 172782654
sodium 1-hexadecyl-4-(sulfonatosulfanylmethyl)benzene
CID 172754889
1-pentylsulfanylsulfonylhexane
CID 89211517
1-hexylsulfonylsulfanylhexane
CID 13183990
sodium;benzenesulfonate;dodecane
CID 23720024

Frequently Asked Questions

What is the IUPAC name of sodium;benzene;1-sulfonatosulfanyldodecane?
The IUPAC name of sodium;benzene;1-sulfonatosulfanyldodecane (CID 174431754) is sodium;benzene;1-sulfonatosulfanyldodecane.
What is the SMILES notation for sodium;benzene;1-sulfonatosulfanyldodecane?
The canonical SMILES for sodium;benzene;1-sulfonatosulfanyldodecane is CCCCCCCCCCCCSS(=O)(=O)[O-].[Na+].c1ccccc1.
What is the InChIKey of sodium;benzene;1-sulfonatosulfanyldodecane?
The InChIKey is ABPCACUUGMCZGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O3S2.C6H6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(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;1-sulfonatosulfanyldodecane?
sodium;benzene;1-sulfonatosulfanyldodecane has a molecular weight of 382.57 g/mol, XLogP of 2.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzene;1-sulfonatosulfanyldodecane is sourced from PubChem (CID 174431754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).