2-dodecylbenzenesulfonic acid;tetradecylphosphane

C32H61O3PS — CID 173056840

IUPAC2-dodecylbenzenesulfonic acid;tetradecylphosphane
SMILESCCCCCCCCCCCCCCP.CCCCCCCCCCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C18H30O3S.C14H31P/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2-15H2,1H3
InChIKeyVDQQMKXVEFQLLG-UHFFFAOYSA-N
MW556.88 g/mol
LogP10.96
Rot. Bonds24

About 2-dodecylbenzenesulfonic acid;tetradecylphosphane

2-dodecylbenzenesulfonic acid;tetradecylphosphane (PubChem CID 173056840) has the molecular formula C32H61O3PS and a molecular weight of 556.88 g/mol. Its IUPAC name is 2-dodecylbenzenesulfonic acid;tetradecylphosphane.

Molecular Properties

Compound Name2-dodecylbenzenesulfonic acid;tetradecylphosphane
PubChem CID173056840
Molecular FormulaC32H61O3PS
Molecular Weight556.88 g/mol
Exact Mass556.41
IUPAC Name2-dodecylbenzenesulfonic acid;tetradecylphosphane
SMILESCCCCCCCCCCCCCCP.CCCCCCCCCCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C18H30O3S.C14H31P/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2-15H2,1H3
InChIKeyVDQQMKXVEFQLLG-UHFFFAOYSA-N
XLogP10.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
CID 173439099
2-[12-(octylamino)dodecyl]benzenesulfonic acid
CID 71371214
2-hexylbenzenesulfonic acid;tetrabutylphosphanium
CID 118451429

Frequently Asked Questions

What is the IUPAC name of 2-dodecylbenzenesulfonic acid;tetradecylphosphane?
The IUPAC name of 2-dodecylbenzenesulfonic acid;tetradecylphosphane (CID 173056840) is 2-dodecylbenzenesulfonic acid;tetradecylphosphane.
What is the SMILES notation for 2-dodecylbenzenesulfonic acid;tetradecylphosphane?
The canonical SMILES for 2-dodecylbenzenesulfonic acid;tetradecylphosphane is CCCCCCCCCCCCCCP.CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-dodecylbenzenesulfonic acid;tetradecylphosphane?
The InChIKey is VDQQMKXVEFQLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.C14H31P/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);2-15H2,1H3.
What are the key properties of 2-dodecylbenzenesulfonic acid;tetradecylphosphane?
2-dodecylbenzenesulfonic acid;tetradecylphosphane has a molecular weight of 556.88 g/mol, XLogP of 10.96, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbenzenesulfonic acid;tetradecylphosphane is sourced from PubChem (CID 173056840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).