2-dodecylbenzenesulfonate;tetraphenylphosphanium

C42H49O3PS — CID 22098011

IUPAC2-dodecylbenzenesulfonate;tetraphenylphosphanium
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C18H30O3S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h1-20H;12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)/q+1;/p-1
InChIKeyFEIVVAUUAPGMES-UHFFFAOYSA-M
MW664.89 g/mol
LogP9.36
Rot. Bonds16

About 2-dodecylbenzenesulfonate;tetraphenylphosphanium

2-dodecylbenzenesulfonate;tetraphenylphosphanium (PubChem CID 22098011) has the molecular formula C42H49O3PS and a molecular weight of 664.89 g/mol. Its IUPAC name is 2-dodecylbenzenesulfonate;tetraphenylphosphanium.

Molecular Properties

Compound Name2-dodecylbenzenesulfonate;tetraphenylphosphanium
PubChem CID22098011
Molecular FormulaC42H49O3PS
Molecular Weight664.89 g/mol
Exact Mass664.31
IUPAC Name2-dodecylbenzenesulfonate;tetraphenylphosphanium
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20P.C18H30O3S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h1-20H;12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)/q+1;/p-1
InChIKeyFEIVVAUUAPGMES-UHFFFAOYSA-M
XLogP9.36
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
potassium 2-heptacosylbenzenesulfonate
CID 101306322
calcium bis(2-hexacosylbenzenesulfonate)
CID 101306307
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590
barium(2+);bis(2-tetratriacontylbenzenesulfonate)
CID 101306450
tris(2-dodecylbenzenesulfonate);lanthanum(3+)
CID 140542146
magnesium bis(2-icosylbenzenesulfonate)
CID 101306218
calcium bis(2-triacontylbenzenesulfonate)
CID 101306376
bis(2-hexylbenzenesulfonate);iron(2+)
CID 88621063

Frequently Asked Questions

What is the IUPAC name of 2-dodecylbenzenesulfonate;tetraphenylphosphanium?
The IUPAC name of 2-dodecylbenzenesulfonate;tetraphenylphosphanium (CID 22098011) is 2-dodecylbenzenesulfonate;tetraphenylphosphanium.
What is the SMILES notation for 2-dodecylbenzenesulfonate;tetraphenylphosphanium?
The canonical SMILES for 2-dodecylbenzenesulfonate;tetraphenylphosphanium is CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-dodecylbenzenesulfonate;tetraphenylphosphanium?
The InChIKey is FEIVVAUUAPGMES-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20P.C18H30O3S/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h1-20H;12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)/q+1;/p-1.
What are the key properties of 2-dodecylbenzenesulfonate;tetraphenylphosphanium?
2-dodecylbenzenesulfonate;tetraphenylphosphanium has a molecular weight of 664.89 g/mol, XLogP of 9.36, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbenzenesulfonate;tetraphenylphosphanium is sourced from PubChem (CID 22098011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).