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25155-30-0 molecular structure
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sodium 3-dodecylbenzene-1-sulfonate

ChemBase ID: 129520
Molecular Formular: C18H29NaO3S
Molecular Mass: 348.47583
Monoisotopic Mass: 348.17351007
SMILES and InChIs

SMILES:
CCCCCCCCCCCCc1cc(ccc1)S(=O)(=O)[O-].[Na+]
Canonical SMILES:
CCCCCCCCCCCCc1cccc(c1)S(=O)(=O)[O-].[Na+]
InChI:
InChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21;/h12,14-16H,2-11,13H2,1H3,(H,19,20,21);/q;+1/p-1
InChIKey:
VQOIVBPFDDLTSX-UHFFFAOYSA-M

Cite this record

CBID:129520 http://www.chembase.cn/molecule-129520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-dodecylbenzene-1-sulfonate
IUPAC Traditional name
sodium 3-dodecylbenzenesulfonate
Synonyms
dodecylbenzenesulfonic acid, sodium salt
LAS
linear alkylbenzene sulfonate
Sodium dodecylbenzenesulfonate
CAS Number
25155-30-0
PubChem SID
162223812
PubChem CID
23667983
Wikipedia Title
Sodium_dodecylbenzenesulfonate

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.7400734  H Acceptors
H Donor LogD (pH = 5.5) 4.1814365 
LogD (pH = 7.4) 4.1814303  Log P 6.5578294 
Molar Refractivity 91.211 cm3 Polarizability 36.82821 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
20% in water expand Show data source

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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