sodium 2-dodecan-2-ylbenzenesulfonate

C18H29NaO3S — CID 23700934

IUPACsodium 2-dodecan-2-ylbenzenesulfonate
SMILESCCCCCCCCCCC(C)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-13-16(2)17-14-11-12-15-18(17)22(19,20)21;/h11-12,14-16H,3-10,13H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyWFTWXNOYUQVSNB-UHFFFAOYSA-M
MW348.48 g/mol
LogP2.23
Rot. Bonds11

About sodium 2-dodecan-2-ylbenzenesulfonate

sodium 2-dodecan-2-ylbenzenesulfonate (PubChem CID 23700934) has the molecular formula C18H29NaO3S and a molecular weight of 348.48 g/mol. Its IUPAC name is sodium 2-dodecan-2-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-dodecan-2-ylbenzenesulfonate
PubChem CID23700934
Molecular FormulaC18H29NaO3S
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Namesodium 2-dodecan-2-ylbenzenesulfonate
SMILESCCCCCCCCCCC(C)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-13-16(2)17-14-11-12-15-18(17)22(19,20)21;/h11-12,14-16H,3-10,13H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyWFTWXNOYUQVSNB-UHFFFAOYSA-M
XLogP2.23
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.23
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 2-octan-4-ylbenzenesulfonate
CID 90257128
2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate
CID 142701071
sodium 4-decan-2-ylbenzenesulfonate
CID 23691725
sodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate
CID 175909833
1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-methyl-2-octan-2-ylbenzene
CID 86190056
3-dodecan-2-yl-4-methylbenzenesulfonate
CID 23594683
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
1-bromo-2-[(2R)-nonan-2-yl]benzene
CID 139715975
4-dodecan-2-ylbenzenesulfonate;methane
CID 160695225
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028

Frequently Asked Questions

What is the IUPAC name of sodium 2-dodecan-2-ylbenzenesulfonate?
The IUPAC name of sodium 2-dodecan-2-ylbenzenesulfonate (CID 23700934) is sodium 2-dodecan-2-ylbenzenesulfonate.
What is the SMILES notation for sodium 2-dodecan-2-ylbenzenesulfonate?
The canonical SMILES for sodium 2-dodecan-2-ylbenzenesulfonate is CCCCCCCCCCC(C)c1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-dodecan-2-ylbenzenesulfonate?
The InChIKey is WFTWXNOYUQVSNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-13-16(2)17-14-11-12-15-18(17)22(19,20)21;/h11-12,14-16H,3-10,13H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 2-dodecan-2-ylbenzenesulfonate?
sodium 2-dodecan-2-ylbenzenesulfonate has a molecular weight of 348.48 g/mol, XLogP of 2.23, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-dodecan-2-ylbenzenesulfonate is sourced from PubChem (CID 23700934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).