2-decyldodecane-1-sulfonic acid

C22H46O3S — CID 152683852

IUPAC2-decyldodecane-1-sulfonic acid
SMILESCCCCCCCCCCC(CCCCCCCCCC)CS(=O)(=O)O
InChIInChI=1S/C22H46O3S/c1-3-5-7-9-11-13-15-17-19-22(21-26(23,24)25)20-18-16-14-12-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,23,24,25)
InChIKeyZOCWNRGWYOHLHL-UHFFFAOYSA-N
MW390.67 g/mol
LogP7.55
Rot. Bonds20

About 2-decyldodecane-1-sulfonic acid

2-decyldodecane-1-sulfonic acid (PubChem CID 152683852) has the molecular formula C22H46O3S and a molecular weight of 390.67 g/mol. Its IUPAC name is 2-decyldodecane-1-sulfonic acid.

Molecular Properties

Compound Name2-decyldodecane-1-sulfonic acid
PubChem CID152683852
Molecular FormulaC22H46O3S
Molecular Weight390.67 g/mol
Exact Mass390.32
IUPAC Name2-decyldodecane-1-sulfonic acid
SMILESCCCCCCCCCCC(CCCCCCCCCC)CS(=O)(=O)O
InChIInChI=1S/C22H46O3S/c1-3-5-7-9-11-13-15-17-19-22(21-26(23,24)25)20-18-16-14-12-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,23,24,25)
InChIKeyZOCWNRGWYOHLHL-UHFFFAOYSA-N
XLogP7.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.67
LogP ≤ 57.55
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

(2R)-2-(butylaminomethyl)pentadecane-1-sulfonic acid
CID 121405439
(2S)-2-methylpentadecane-1-sulfonic acid
CID 121405460
(2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid
CID 121405493
sodium;hydride;2-hydroxyoctadecane-1-sulfonic acid
CID 173433926
2-octyltricosyl hydrogen sulfate
CID 101287411
2-decylhenicosyl hydrogen sulfate
CID 101287509
2-heptadecyltetracosyl hydrogen sulfate
CID 101289299
2-heptyldecyl hydrogen sulfate
CID 101287305
2-hexadecyltricosyl hydrogen sulfate
CID 101289271
2-heptylpentadecyl hydrogen sulfate
CID 101287323
2-nonyloctadecyl hydrogen sulfate
CID 101287447
2-hexyl-3-methylbutane-1,4-disulfonic acid
CID 123852854

Frequently Asked Questions

What is the IUPAC name of 2-decyldodecane-1-sulfonic acid?
The IUPAC name of 2-decyldodecane-1-sulfonic acid (CID 152683852) is 2-decyldodecane-1-sulfonic acid.
What is the SMILES notation for 2-decyldodecane-1-sulfonic acid?
The canonical SMILES for 2-decyldodecane-1-sulfonic acid is CCCCCCCCCCC(CCCCCCCCCC)CS(=O)(=O)O.
What is the InChIKey of 2-decyldodecane-1-sulfonic acid?
The InChIKey is ZOCWNRGWYOHLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O3S/c1-3-5-7-9-11-13-15-17-19-22(21-26(23,24)25)20-18-16-14-12-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,23,24,25).
What are the key properties of 2-decyldodecane-1-sulfonic acid?
2-decyldodecane-1-sulfonic acid has a molecular weight of 390.67 g/mol, XLogP of 7.55, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyldodecane-1-sulfonic acid is sourced from PubChem (CID 152683852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).