2-dodecylbenzenesulfonic acid;methane

C19H34O3S — CID 160798835

IUPAC2-dodecylbenzenesulfonic acid;methane
SMILESC.CCCCCCCCCCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C18H30O3S.CH4/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);1H4
InChIKeySCUIGCLMLWXDQP-UHFFFAOYSA-N
MW342.54 g/mol
LogP6.03
Rot. Bonds12

About 2-dodecylbenzenesulfonic acid;methane

2-dodecylbenzenesulfonic acid;methane (PubChem CID 160798835) has the molecular formula C19H34O3S and a molecular weight of 342.54 g/mol. Its IUPAC name is 2-dodecylbenzenesulfonic acid;methane.

Molecular Properties

Compound Name2-dodecylbenzenesulfonic acid;methane
PubChem CID160798835
Molecular FormulaC19H34O3S
Molecular Weight342.54 g/mol
Exact Mass342.22
IUPAC Name2-dodecylbenzenesulfonic acid;methane
SMILESC.CCCCCCCCCCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C18H30O3S.CH4/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);1H4
InChIKeySCUIGCLMLWXDQP-UHFFFAOYSA-N
XLogP6.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.54
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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;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-dodecylbenzenesulfonic acid;tetradecylphosphane
CID 173056840
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;methane?
The IUPAC name of 2-dodecylbenzenesulfonic acid;methane (CID 160798835) is 2-dodecylbenzenesulfonic acid;methane.
What is the SMILES notation for 2-dodecylbenzenesulfonic acid;methane?
The canonical SMILES for 2-dodecylbenzenesulfonic acid;methane is C.CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-dodecylbenzenesulfonic acid;methane?
The InChIKey is SCUIGCLMLWXDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S.CH4/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);1H4.
What are the key properties of 2-dodecylbenzenesulfonic acid;methane?
2-dodecylbenzenesulfonic acid;methane has a molecular weight of 342.54 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbenzenesulfonic acid;methane is sourced from PubChem (CID 160798835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).