3-methyl-2-nonylsulfonylbutanoic acid

C14H28O4S — CID 82182851

IUPAC3-methyl-2-nonylsulfonylbutanoic acid
SMILESCCCCCCCCCS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C14H28O4S/c1-4-5-6-7-8-9-10-11-19(17,18)13(12(2)3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)
InChIKeyMLBQTSLGCRYORA-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.26
Rot. Bonds11

About 3-methyl-2-nonylsulfonylbutanoic acid

3-methyl-2-nonylsulfonylbutanoic acid (PubChem CID 82182851) has the molecular formula C14H28O4S and a molecular weight of 292.44 g/mol. Its IUPAC name is 3-methyl-2-nonylsulfonylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-nonylsulfonylbutanoic acid
PubChem CID82182851
Molecular FormulaC14H28O4S
Molecular Weight292.44 g/mol
Exact Mass292.17
IUPAC Name3-methyl-2-nonylsulfonylbutanoic acid
SMILESCCCCCCCCCS(=O)(=O)C(C(=O)O)C(C)C
InChIInChI=1S/C14H28O4S/c1-4-5-6-7-8-9-10-11-19(17,18)13(12(2)3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16)
InChIKeyMLBQTSLGCRYORA-UHFFFAOYSA-N
XLogP3.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-2-nonylsulfonylbutanoic 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

2,3-bis(octylsulfonyl)butanedioic acid
CID 140975945
2-octadecylsulfonylpropanoic acid
CID 22623737
3-methyl-2-(4-methylpentylsulfonyl)butanoic acid
CID 105354640
1-propan-2-ylsulfonylhexane
CID 59079246
2-octylsulfonylpropanoate
CID 57360053
3-amino-2-pentylsulfonylpropanoic acid
CID 107767249
ethyl 2-chloro-2-hexylsulfonylacetate
CID 134891109
2-(3-methoxy-3-oxopropyl)sulfonyl-3-methylbutanoic acid
CID 43617846
2-(ethoxymethylsulfonyl)-3-methylbutanoic acid
CID 105354713
bis(1-pentylsulfonylethyl) carbonate
CID 87577524
1-butan-2-ylsulfonylpentane
CID 159645630
1-pentan-3-ylsulfonyldodecane
CID 90977253

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nonylsulfonylbutanoic acid?
The IUPAC name of 3-methyl-2-nonylsulfonylbutanoic acid (CID 82182851) is 3-methyl-2-nonylsulfonylbutanoic acid.
What is the SMILES notation for 3-methyl-2-nonylsulfonylbutanoic acid?
The canonical SMILES for 3-methyl-2-nonylsulfonylbutanoic acid is CCCCCCCCCS(=O)(=O)C(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-nonylsulfonylbutanoic acid?
The InChIKey is MLBQTSLGCRYORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4S/c1-4-5-6-7-8-9-10-11-19(17,18)13(12(2)3)14(15)16/h12-13H,4-11H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-nonylsulfonylbutanoic acid?
3-methyl-2-nonylsulfonylbutanoic acid has a molecular weight of 292.44 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nonylsulfonylbutanoic acid is sourced from PubChem (CID 82182851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).