sodium dodecyl 3-sulfooxybutanoate

C16H32NaO6S+ — CID 18955087

IUPACsodium dodecyl 3-sulfooxybutanoate
SMILESCCCCCCCCCCCCOC(=O)CC(C)OS(=O)(=O)O.[Na+]
InChIInChI=1S/C16H32O6S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-21-16(17)14-15(2)22-23(18,19)20;/h15H,3-14H2,1-2H3,(H,18,19,20);/q;+1
InChIKeyNOCUMIBBNXYNRE-UHFFFAOYSA-N
MW375.48 g/mol
LogP1.05
Rot. Bonds15

About sodium dodecyl 3-sulfooxybutanoate

sodium dodecyl 3-sulfooxybutanoate (PubChem CID 18955087) has the molecular formula C16H32NaO6S+ and a molecular weight of 375.48 g/mol. Its IUPAC name is sodium dodecyl 3-sulfooxybutanoate.

Molecular Properties

Compound Namesodium dodecyl 3-sulfooxybutanoate
PubChem CID18955087
Molecular FormulaC16H32NaO6S+
Molecular Weight375.48 g/mol
Exact Mass375.18
IUPAC Namesodium dodecyl 3-sulfooxybutanoate
SMILESCCCCCCCCCCCCOC(=O)CC(C)OS(=O)(=O)O.[Na+]
InChIInChI=1S/C16H32O6S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-21-16(17)14-15(2)22-23(18,19)20;/h15H,3-14H2,1-2H3,(H,18,19,20);/q;+1
InChIKeyNOCUMIBBNXYNRE-UHFFFAOYSA-N
XLogP1.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

hexyl 3-sulfooxybutanoate
CID 18955074
octadecyl 2-sulfooxypropanoate
CID 18954974
4-dodecoxy-4-oxobutane-2-sulfonic acid
CID 89364085
octyl (2R)-2-sulfooxypropanoate
CID 129387074
2-hexacosoxy-2-oxoethanesulfonic acid
CID 86750635
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
nonyl 3-methylbutanoate
CID 5463914
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
decyl 3-acetyloxybutanoate
CID 162352833
CID 88820097
CID 88820097
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
dodecyl 3-hydroxybutanoate
CID 18955122

Frequently Asked Questions

What is the IUPAC name of sodium dodecyl 3-sulfooxybutanoate?
The IUPAC name of sodium dodecyl 3-sulfooxybutanoate (CID 18955087) is sodium dodecyl 3-sulfooxybutanoate.
What is the SMILES notation for sodium dodecyl 3-sulfooxybutanoate?
The canonical SMILES for sodium dodecyl 3-sulfooxybutanoate is CCCCCCCCCCCCOC(=O)CC(C)OS(=O)(=O)O.[Na+].
What is the InChIKey of sodium dodecyl 3-sulfooxybutanoate?
The InChIKey is NOCUMIBBNXYNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O6S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-21-16(17)14-15(2)22-23(18,19)20;/h15H,3-14H2,1-2H3,(H,18,19,20);/q;+1.
What are the key properties of sodium dodecyl 3-sulfooxybutanoate?
sodium dodecyl 3-sulfooxybutanoate has a molecular weight of 375.48 g/mol, XLogP of 1.05, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dodecyl 3-sulfooxybutanoate is sourced from PubChem (CID 18955087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).