3-(dimethylamino)-4-oxoheptane-3-sulfonic acid

C9H19NO4S — CID 126688819

IUPAC3-(dimethylamino)-4-oxoheptane-3-sulfonic acid
SMILESCCCC(=O)C(CC)(N(C)C)S(=O)(=O)O
InChIInChI=1S/C9H19NO4S/c1-5-7-8(11)9(6-2,10(3)4)15(12,13)14/h5-7H2,1-4H3,(H,12,13,14)
InChIKeyRNOSKOVDBBVGIZ-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.91
Rot. Bonds6

About 3-(dimethylamino)-4-oxoheptane-3-sulfonic acid

3-(dimethylamino)-4-oxoheptane-3-sulfonic acid (PubChem CID 126688819) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-(dimethylamino)-4-oxoheptane-3-sulfonic acid.

Molecular Properties

Compound Name3-(dimethylamino)-4-oxoheptane-3-sulfonic acid
PubChem CID126688819
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name3-(dimethylamino)-4-oxoheptane-3-sulfonic acid
SMILESCCCC(=O)C(CC)(N(C)C)S(=O)(=O)O
InChIInChI=1S/C9H19NO4S/c1-5-7-8(11)9(6-2,10(3)4)15(12,13)14/h5-7H2,1-4H3,(H,12,13,14)
InChIKeyRNOSKOVDBBVGIZ-UHFFFAOYSA-N
XLogP0.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-3-ethylheptan-4-one
CID 79060818
tributylborane;trifluoromethanesulfonic acid
CID 19887929
1,1-difluoro-2-oxopentane-1-sulfonate
CID 91042103
pentanoic acid;trifluoromethanesulfonic acid
CID 158887018
1,1,1-trichloropentan-2-one
CID 87815684
3,3-diethylheptane-2,4-dione
CID 174496299
3-ethylpentane-3-sulfonic acid
CID 20540424
tricosane;trifluoromethanesulfonic acid
CID 161255361
5,5-bis(hydroxymethyl)nonane-4,6-dione
CID 141214701
2-methyl-3-oxo-2-sulfamoylhexanoic acid
CID 155144187
3-(hydroxymethyl)-4-oxopentadecane-3-sulfonic acid
CID 87115641
1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid
CID 157338207

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4-oxoheptane-3-sulfonic acid?
The IUPAC name of 3-(dimethylamino)-4-oxoheptane-3-sulfonic acid (CID 126688819) is 3-(dimethylamino)-4-oxoheptane-3-sulfonic acid.
What is the SMILES notation for 3-(dimethylamino)-4-oxoheptane-3-sulfonic acid?
The canonical SMILES for 3-(dimethylamino)-4-oxoheptane-3-sulfonic acid is CCCC(=O)C(CC)(N(C)C)S(=O)(=O)O.
What is the InChIKey of 3-(dimethylamino)-4-oxoheptane-3-sulfonic acid?
The InChIKey is RNOSKOVDBBVGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-5-7-8(11)9(6-2,10(3)4)15(12,13)14/h5-7H2,1-4H3,(H,12,13,14).
What are the key properties of 3-(dimethylamino)-4-oxoheptane-3-sulfonic acid?
3-(dimethylamino)-4-oxoheptane-3-sulfonic acid has a molecular weight of 237.32 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-oxoheptane-3-sulfonic acid is sourced from PubChem (CID 126688819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).