2-(12-sulfododecyl)benzenesulfonic acid

C18H30O6S2 — CID 170699177

IUPAC2-(12-sulfododecyl)benzenesulfonic acid
SMILESO=S(=O)(O)CCCCCCCCCCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C18H30O6S2/c19-25(20,21)16-12-8-6-4-2-1-3-5-7-9-13-17-14-10-11-15-18(17)26(22,23)24/h10-11,14-15H,1-9,12-13,16H2,(H,19,20,21)(H,22,23,24)
InChIKeyVITCQQWPSNZVAH-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.26
Rot. Bonds14

About 2-(12-sulfododecyl)benzenesulfonic acid

2-(12-sulfododecyl)benzenesulfonic acid (PubChem CID 170699177) has the molecular formula C18H30O6S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-(12-sulfododecyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(12-sulfododecyl)benzenesulfonic acid
PubChem CID170699177
Molecular FormulaC18H30O6S2
Molecular Weight406.57 g/mol
Exact Mass406.15
IUPAC Name2-(12-sulfododecyl)benzenesulfonic acid
SMILESO=S(=O)(O)CCCCCCCCCCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C18H30O6S2/c19-25(20,21)16-12-8-6-4-2-1-3-5-7-9-13-17-14-10-11-15-18(17)26(22,23)24/h10-11,14-15H,1-9,12-13,16H2,(H,19,20,21)(H,22,23,24)
InChIKeyVITCQQWPSNZVAH-UHFFFAOYSA-N
XLogP4.26
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486
2-(10-methylundecyl)benzenesulfonic acid
CID 14767697
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
3-(2-sulfamoylphenyl)propane-1-sulfonic acid
CID 173385405
2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid
CID 18757139

Frequently Asked Questions

What is the IUPAC name of 2-(12-sulfododecyl)benzenesulfonic acid?
The IUPAC name of 2-(12-sulfododecyl)benzenesulfonic acid (CID 170699177) is 2-(12-sulfododecyl)benzenesulfonic acid.
What is the SMILES notation for 2-(12-sulfododecyl)benzenesulfonic acid?
The canonical SMILES for 2-(12-sulfododecyl)benzenesulfonic acid is O=S(=O)(O)CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-(12-sulfododecyl)benzenesulfonic acid?
The InChIKey is VITCQQWPSNZVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6S2/c19-25(20,21)16-12-8-6-4-2-1-3-5-7-9-13-17-14-10-11-15-18(17)26(22,23)24/h10-11,14-15H,1-9,12-13,16H2,(H,19,20,21)(H,22,23,24).
What are the key properties of 2-(12-sulfododecyl)benzenesulfonic acid?
2-(12-sulfododecyl)benzenesulfonic acid has a molecular weight of 406.57 g/mol, XLogP of 4.26, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-sulfododecyl)benzenesulfonic acid is sourced from PubChem (CID 170699177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).