azane;3,3-diethylpentane-1-sulfonic acid

C9H23NO3S — CID 175325645

IUPACazane;3,3-diethylpentane-1-sulfonic acid
SMILESCCC(CC)(CC)CCS(=O)(=O)O.N
InChIInChI=1S/C9H20O3S.H3N/c1-4-9(5-2,6-3)7-8-13(10,11)12;/h4-8H2,1-3H3,(H,10,11,12);1H3
InChIKeySPXUNLWNJUHPRQ-UHFFFAOYSA-N
MW225.35 g/mol
LogP2.64
Rot. Bonds6

About azane;3,3-diethylpentane-1-sulfonic acid

azane;3,3-diethylpentane-1-sulfonic acid (PubChem CID 175325645) has the molecular formula C9H23NO3S and a molecular weight of 225.35 g/mol. Its IUPAC name is azane;3,3-diethylpentane-1-sulfonic acid.

Molecular Properties

Compound Nameazane;3,3-diethylpentane-1-sulfonic acid
PubChem CID175325645
Molecular FormulaC9H23NO3S
Molecular Weight225.35 g/mol
Exact Mass225.14
IUPAC Nameazane;3,3-diethylpentane-1-sulfonic acid
SMILESCCC(CC)(CC)CCS(=O)(=O)O.N
InChIInChI=1S/C9H20O3S.H3N/c1-4-9(5-2,6-3)7-8-13(10,11)12;/h4-8H2,1-3H3,(H,10,11,12);1H3
InChIKeySPXUNLWNJUHPRQ-UHFFFAOYSA-N
XLogP2.64
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze azane;3,3-diethylpentane-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

3-ethyl-3-sulfanylpentane-1,5-disulfonic acid
CID 175541901
3,3-diethylpentane-1-sulfonamide
CID 154281864
3,3-dimethylbutane-1-sulfonic acid
CID 4293192
calcium;ethane-1,2-disulfonic acid;hydride
CID 173073207
CID 121393600
CID 121393600
ethane;pentakis(propane-1-sulfonic acid)
CID 158893831
ethanesulfonic acid;ethanethiol
CID 22731724
3,3-dihydroxy-5-methylhexane-1-sulfonic acid
CID 170174250
3,3-bis(chloromethyl)-1-methylsulfonylpentane
CID 79447234
azane;octadecane-1-sulfonic acid
CID 173437409
hydrazine;propane-1-sulfonic acid
CID 159325511
methanesulfonic acid;propane-1-sulfonic acid
CID 87924907

Frequently Asked Questions

What is the IUPAC name of azane;3,3-diethylpentane-1-sulfonic acid?
The IUPAC name of azane;3,3-diethylpentane-1-sulfonic acid (CID 175325645) is azane;3,3-diethylpentane-1-sulfonic acid.
What is the SMILES notation for azane;3,3-diethylpentane-1-sulfonic acid?
The canonical SMILES for azane;3,3-diethylpentane-1-sulfonic acid is CCC(CC)(CC)CCS(=O)(=O)O.N.
What is the InChIKey of azane;3,3-diethylpentane-1-sulfonic acid?
The InChIKey is SPXUNLWNJUHPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S.H3N/c1-4-9(5-2,6-3)7-8-13(10,11)12;/h4-8H2,1-3H3,(H,10,11,12);1H3.
What are the key properties of azane;3,3-diethylpentane-1-sulfonic acid?
azane;3,3-diethylpentane-1-sulfonic acid has a molecular weight of 225.35 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3,3-diethylpentane-1-sulfonic acid is sourced from PubChem (CID 175325645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).