sodium 2-octan-4-ylbenzenesulfonate

C14H21NaO3S — CID 90257128

IUPACsodium 2-octan-4-ylbenzenesulfonate
SMILESCCCCC(CCC)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H22O3S.Na/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13)18(15,16)17;/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyVSGGAUDEUNPGII-UHFFFAOYSA-M
MW292.38 g/mol
LogP0.67
Rot. Bonds7

About sodium 2-octan-4-ylbenzenesulfonate

sodium 2-octan-4-ylbenzenesulfonate (PubChem CID 90257128) has the molecular formula C14H21NaO3S and a molecular weight of 292.38 g/mol. Its IUPAC name is sodium 2-octan-4-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-octan-4-ylbenzenesulfonate
PubChem CID90257128
Molecular FormulaC14H21NaO3S
Molecular Weight292.38 g/mol
Exact Mass292.11
IUPAC Namesodium 2-octan-4-ylbenzenesulfonate
SMILESCCCCC(CCC)c1ccccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H22O3S.Na/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13)18(15,16)17;/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyVSGGAUDEUNPGII-UHFFFAOYSA-M
XLogP0.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-dodecan-2-ylbenzenesulfonate
CID 23700934
2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline
CID 161487195
2-[1-(9-octylheptadecan-9-ylazaniumyl)dodecyl]benzenesulfonate
CID 142701071
sodium 4-hexadecan-4-ylbenzenesulfonate
CID 164851731
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
sodium 2-tridecylbenzenesulfonate
CID 23699607
1-ethenyl-2-octan-4-ylbenzene
CID 143490700
sodium;octyl benzenesulfonate;2-propan-2-ylbenzenesulfonate
CID 175909833
butyl(triethyl)phosphanium;2-pentadecylbenzenesulfonate
CID 87707894
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
sodium 4-heptan-4-ylbenzenesulfonate
CID 164851730
1,2,3-tri(nonan-4-yl)benzene
CID 57102647

Frequently Asked Questions

What is the IUPAC name of sodium 2-octan-4-ylbenzenesulfonate?
The IUPAC name of sodium 2-octan-4-ylbenzenesulfonate (CID 90257128) is sodium 2-octan-4-ylbenzenesulfonate.
What is the SMILES notation for sodium 2-octan-4-ylbenzenesulfonate?
The canonical SMILES for sodium 2-octan-4-ylbenzenesulfonate is CCCCC(CCC)c1ccccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-octan-4-ylbenzenesulfonate?
The InChIKey is VSGGAUDEUNPGII-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22O3S.Na/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13)18(15,16)17;/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 2-octan-4-ylbenzenesulfonate?
sodium 2-octan-4-ylbenzenesulfonate has a molecular weight of 292.38 g/mol, XLogP of 0.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-octan-4-ylbenzenesulfonate is sourced from PubChem (CID 90257128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).