sodium;benzenesulfonate;dodecane

C18H31NaO3S — CID 23720024

IUPACsodium;benzenesulfonate;dodecane
SMILESCCCCCCCCCCCC.O=S(=O)([O-])c1ccccc1.[Na+]
InChIInChI=1S/C12H26.C6H6O3S.Na/c1-3-5-7-9-11-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6;/h3-12H2,1-2H3;1-5H,(H,7,8,9);/q;;+1/p-1
InChIKeyBCKVHQYOHIGCIC-UHFFFAOYSA-M
MW350.50 g/mol
LogP2.52
Rot. Bonds10

About sodium;benzenesulfonate;dodecane

sodium;benzenesulfonate;dodecane (PubChem CID 23720024) has the molecular formula C18H31NaO3S and a molecular weight of 350.50 g/mol. Its IUPAC name is sodium;benzenesulfonate;dodecane.

Molecular Properties

Compound Namesodium;benzenesulfonate;dodecane
PubChem CID23720024
Molecular FormulaC18H31NaO3S
Molecular Weight350.50 g/mol
Exact Mass350.19
IUPAC Namesodium;benzenesulfonate;dodecane
SMILESCCCCCCCCCCCC.O=S(=O)([O-])c1ccccc1.[Na+]
InChIInChI=1S/C12H26.C6H6O3S.Na/c1-3-5-7-9-11-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6;/h3-12H2,1-2H3;1-5H,(H,7,8,9);/q;;+1/p-1
InChIKeyBCKVHQYOHIGCIC-UHFFFAOYSA-M
XLogP2.52
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.52
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

benzenesulfonate;didecyl(dimethyl)azanium
CID 87092532
sodium;benzenesulfonate;dodecyl hydrogen sulfate
CID 175463804
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
benzene;benzenesulfonate;ethane
CID 157453988
benzenesulfonate;ethane
CID 91434520
sodium;benzenesulfonate;hydrate
CID 23670746
benzenesulfonate;ethyl(trimethyl)azanium
CID 21449652
4-hexadecylsulfonylbenzenesulfonate
CID 4569543
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
sodium 4-undecoxybenzenesulfonate
CID 139816425
sodium 3-octatetracontylbenzenesulfonate
CID 101306953

Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonate;dodecane?
The IUPAC name of sodium;benzenesulfonate;dodecane (CID 23720024) is sodium;benzenesulfonate;dodecane.
What is the SMILES notation for sodium;benzenesulfonate;dodecane?
The canonical SMILES for sodium;benzenesulfonate;dodecane is CCCCCCCCCCCC.O=S(=O)([O-])c1ccccc1.[Na+].
What is the InChIKey of sodium;benzenesulfonate;dodecane?
The InChIKey is BCKVHQYOHIGCIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26.C6H6O3S.Na/c1-3-5-7-9-11-12-10-8-6-4-2;7-10(8,9)6-4-2-1-3-5-6;/h3-12H2,1-2H3;1-5H,(H,7,8,9);/q;;+1/p-1.
What are the key properties of sodium;benzenesulfonate;dodecane?
sodium;benzenesulfonate;dodecane has a molecular weight of 350.50 g/mol, XLogP of 2.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonate;dodecane is sourced from PubChem (CID 23720024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).