1-amino-4-oxooctane-1-sulfonic acid

C8H17NO4S — CID 151138652

IUPAC1-amino-4-oxooctane-1-sulfonic acid
SMILESCCCCC(=O)CCC(N)S(=O)(=O)O
InChIInChI=1S/C8H17NO4S/c1-2-3-4-7(10)5-6-8(9)14(11,12)13/h8H,2-6,9H2,1H3,(H,11,12,13)
InChIKeyMVSQMGBFCUDHGZ-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.70
Rot. Bonds7

About 1-amino-4-oxooctane-1-sulfonic acid

1-amino-4-oxooctane-1-sulfonic acid (PubChem CID 151138652) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 1-amino-4-oxooctane-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-oxooctane-1-sulfonic acid
PubChem CID151138652
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name1-amino-4-oxooctane-1-sulfonic acid
SMILESCCCCC(=O)CCC(N)S(=O)(=O)O
InChIInChI=1S/C8H17NO4S/c1-2-3-4-7(10)5-6-8(9)14(11,12)13/h8H,2-6,9H2,1H3,(H,11,12,13)
InChIKeyMVSQMGBFCUDHGZ-UHFFFAOYSA-N
XLogP0.70
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-aminooctadecane-1-sulfonic acid
CID 87917836
10,10-diaminodecan-5-one
CID 87142350
1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid
CID 154356548
tetrasodium;1,6-diaminohexane-1,6-disulfonic acid;hydride
CID 175094997
pentacosan-13-amine;sulfuric acid
CID 135341364
2-aminoundecan-6-one
CID 116610207
2-amino-N-octadecyl-5-oxotetracosanamide
CID 161320557
5-amino-5-sulfopentanoic acid
CID 174439740
2-aminooctan-4-one
CID 116555826
pentadecane-2-sulfonic acid
CID 22415353
23-dodecylpentatriacontan-12-one
CID 140659228
dodecane-2-sulfonic acid
CID 18963549

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-oxooctane-1-sulfonic acid?
The IUPAC name of 1-amino-4-oxooctane-1-sulfonic acid (CID 151138652) is 1-amino-4-oxooctane-1-sulfonic acid.
What is the SMILES notation for 1-amino-4-oxooctane-1-sulfonic acid?
The canonical SMILES for 1-amino-4-oxooctane-1-sulfonic acid is CCCCC(=O)CCC(N)S(=O)(=O)O.
What is the InChIKey of 1-amino-4-oxooctane-1-sulfonic acid?
The InChIKey is MVSQMGBFCUDHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-2-3-4-7(10)5-6-8(9)14(11,12)13/h8H,2-6,9H2,1H3,(H,11,12,13).
What are the key properties of 1-amino-4-oxooctane-1-sulfonic acid?
1-amino-4-oxooctane-1-sulfonic acid has a molecular weight of 223.29 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-oxooctane-1-sulfonic acid is sourced from PubChem (CID 151138652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).