1-(methylamino)-3-oxodecane-2-sulfonic acid

C11H23NO4S — CID 87504441

IUPAC1-(methylamino)-3-oxodecane-2-sulfonic acid
SMILESCCCCCCCC(=O)C(CNC)S(=O)(=O)O
InChIInChI=1S/C11H23NO4S/c1-3-4-5-6-7-8-10(13)11(9-12-2)17(14,15)16/h11-12H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyRKKGMGKRKVULCC-UHFFFAOYSA-N
MW265.37 g/mol
LogP1.39
Rot. Bonds10

About 1-(methylamino)-3-oxodecane-2-sulfonic acid

1-(methylamino)-3-oxodecane-2-sulfonic acid (PubChem CID 87504441) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is 1-(methylamino)-3-oxodecane-2-sulfonic acid.

Molecular Properties

Compound Name1-(methylamino)-3-oxodecane-2-sulfonic acid
PubChem CID87504441
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Name1-(methylamino)-3-oxodecane-2-sulfonic acid
SMILESCCCCCCCC(=O)C(CNC)S(=O)(=O)O
InChIInChI=1S/C11H23NO4S/c1-3-4-5-6-7-8-10(13)11(9-12-2)17(14,15)16/h11-12H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyRKKGMGKRKVULCC-UHFFFAOYSA-N
XLogP1.39
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 51.39
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

4-oxononane-3-sulfonic acid
CID 174768626
1-amino-3-oxoicos-11-ene-2-sulfonic acid
CID 173088949
(Z)-1-amino-3-oxoicos-11-ene-2-sulfonic acid
CID 87204303
2-oxononane-1,1-disulfonic acid
CID 87776874
3-oxotetradecane-2-sulfonic acid
CID 175416732
sodium 1-hydroxy-3-oxoicosane-2-sulfonate
CID 87069126
9-silylheptadecane-8,10-dione
CID 175052946
1-(hexadecanoylamino)propane-1-sulfonic acid
CID 156636169
disodium;(E)-2-hexyl-3-(1-sulfopropyl)but-2-enedioate
CID 88842367
17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate
CID 175095177
2-methylhexadecan-3-one
CID 58030381
25-methylnonatetracontane-24,26-dione
CID 173069947

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-oxodecane-2-sulfonic acid?
The IUPAC name of 1-(methylamino)-3-oxodecane-2-sulfonic acid (CID 87504441) is 1-(methylamino)-3-oxodecane-2-sulfonic acid.
What is the SMILES notation for 1-(methylamino)-3-oxodecane-2-sulfonic acid?
The canonical SMILES for 1-(methylamino)-3-oxodecane-2-sulfonic acid is CCCCCCCC(=O)C(CNC)S(=O)(=O)O.
What is the InChIKey of 1-(methylamino)-3-oxodecane-2-sulfonic acid?
The InChIKey is RKKGMGKRKVULCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4S/c1-3-4-5-6-7-8-10(13)11(9-12-2)17(14,15)16/h11-12H,3-9H2,1-2H3,(H,14,15,16).
What are the key properties of 1-(methylamino)-3-oxodecane-2-sulfonic acid?
1-(methylamino)-3-oxodecane-2-sulfonic acid has a molecular weight of 265.37 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-oxodecane-2-sulfonic acid is sourced from PubChem (CID 87504441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).