sodium 2-sulfododecanoate

C12H23NaO5S — CID 23687743

IUPACsodium 2-sulfododecanoate
SMILESCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C12H24O5S.Na/c1-2-3-4-5-6-7-8-9-10-11(12(13)14)18(15,16)17;/h11H,2-10H2,1H3,(H,13,14)(H,15,16,17);/q;+1/p-1
InChIKeyIJOUABYAFSBQRU-UHFFFAOYSA-M
MW302.37 g/mol
LogP-1.47
Rot. Bonds11

About sodium 2-sulfododecanoate

sodium 2-sulfododecanoate (PubChem CID 23687743) has the molecular formula C12H23NaO5S and a molecular weight of 302.37 g/mol. Its IUPAC name is sodium 2-sulfododecanoate.

Molecular Properties

Compound Namesodium 2-sulfododecanoate
PubChem CID23687743
Molecular FormulaC12H23NaO5S
Molecular Weight302.37 g/mol
Exact Mass302.12
IUPAC Namesodium 2-sulfododecanoate
SMILESCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C12H24O5S.Na/c1-2-3-4-5-6-7-8-9-10-11(12(13)14)18(15,16)17;/h11H,2-10H2,1H3,(H,13,14)(H,15,16,17);/q;+1/p-1
InChIKeyIJOUABYAFSBQRU-UHFFFAOYSA-M
XLogP-1.47
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
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

potassium 2-sulfohexadecanoate
CID 87204101
calcium bis(2-sulfohexadecanoate)
CID 139656098
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930
(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
CID 98160424
sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate
CID 157219630
1-oxo-1-phosphanyloxydodecane-2-sulfonic acid
CID 139630899
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
disodium;2-undecylpropanedioate
CID 139411931
dilithium;2-decylpropanedioate
CID 139411609
disilver;2-nonylpropanedioate
CID 22008246
sodium 1-hydroxydecane-1-sulfonic acid
CID 23131177

Frequently Asked Questions

What is the IUPAC name of sodium 2-sulfododecanoate?
The IUPAC name of sodium 2-sulfododecanoate (CID 23687743) is sodium 2-sulfododecanoate.
What is the SMILES notation for sodium 2-sulfododecanoate?
The canonical SMILES for sodium 2-sulfododecanoate is CCCCCCCCCCC(C(=O)[O-])S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-sulfododecanoate?
The InChIKey is IJOUABYAFSBQRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24O5S.Na/c1-2-3-4-5-6-7-8-9-10-11(12(13)14)18(15,16)17;/h11H,2-10H2,1H3,(H,13,14)(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 2-sulfododecanoate?
sodium 2-sulfododecanoate has a molecular weight of 302.37 g/mol, XLogP of -1.47, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-sulfododecanoate is sourced from PubChem (CID 23687743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).