3-(octylamino)butane-1-sulfonic acid

C12H27NO3S — CID 146216450

IUPAC3-(octylamino)butane-1-sulfonic acid
SMILESCCCCCCCCNC(C)CCS(=O)(=O)O
InChIInChI=1S/C12H27NO3S/c1-3-4-5-6-7-8-10-13-12(2)9-11-17(14,15)16/h12-13H,3-11H2,1-2H3,(H,14,15,16)
InChIKeyRNSBZFSVQNWUGT-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.60
Rot. Bonds11

About 3-(octylamino)butane-1-sulfonic acid

3-(octylamino)butane-1-sulfonic acid (PubChem CID 146216450) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is 3-(octylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name3-(octylamino)butane-1-sulfonic acid
PubChem CID146216450
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC Name3-(octylamino)butane-1-sulfonic acid
SMILESCCCCCCCCNC(C)CCS(=O)(=O)O
InChIInChI=1S/C12H27NO3S/c1-3-4-5-6-7-8-10-13-12(2)9-11-17(14,15)16/h12-13H,3-11H2,1-2H3,(H,14,15,16)
InChIKeyRNSBZFSVQNWUGT-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(octylamino)butane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(pentadecan-2-ylamino)ethanesulfonic acid
CID 12698311
sodium;2-(dodecylamino)propane-1-sulfonic acid;hydride
CID 173241970
N-(1-ethylsulfonylpropan-2-yl)hexan-1-amine
CID 115900569
N-heptan-2-ylheptan-1-amine
CID 43572726
N-octan-2-ylnonan-1-amine
CID 63491715
N-pentan-2-ylheptan-1-amine
CID 43129169
N-heptan-2-yldodecan-1-amine
CID 63491878
N-octan-2-ylundecan-1-amine
CID 150124606
N-(3-methylsulfonylpropyl)octan-2-amine
CID 61019374
3-(octylamino)butan-1-ol
CID 83177243
N-(3-ethylsulfonylpropyl)heptan-2-amine
CID 65093312
N-(1-methylsulfonylpropan-2-yl)heptan-1-amine
CID 64629373

Frequently Asked Questions

What is the IUPAC name of 3-(octylamino)butane-1-sulfonic acid?
The IUPAC name of 3-(octylamino)butane-1-sulfonic acid (CID 146216450) is 3-(octylamino)butane-1-sulfonic acid.
What is the SMILES notation for 3-(octylamino)butane-1-sulfonic acid?
The canonical SMILES for 3-(octylamino)butane-1-sulfonic acid is CCCCCCCCNC(C)CCS(=O)(=O)O.
What is the InChIKey of 3-(octylamino)butane-1-sulfonic acid?
The InChIKey is RNSBZFSVQNWUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3S/c1-3-4-5-6-7-8-10-13-12(2)9-11-17(14,15)16/h12-13H,3-11H2,1-2H3,(H,14,15,16).
What are the key properties of 3-(octylamino)butane-1-sulfonic acid?
3-(octylamino)butane-1-sulfonic acid has a molecular weight of 265.42 g/mol, XLogP of 2.60, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octylamino)butane-1-sulfonic acid is sourced from PubChem (CID 146216450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).