2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine

C15H25NO3S — CID 173333892

IUPAC2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine
SMILESC=Cc1ccccc1S(=O)(=O)O.CCC(N)(CC)CC
InChIInChI=1S/C8H8O3S.C7H17N/c1-2-7-5-3-4-6-8(7)12(9,10)11;1-4-7(8,5-2)6-3/h2-6H,1H2,(H,9,10,11);4-6,8H2,1-3H3
InChIKeyMIISHAXZJFVMQF-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.49
Rot. Bonds5

About 2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine

2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine (PubChem CID 173333892) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine.

Molecular Properties

Compound Name2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine
PubChem CID173333892
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine
SMILESC=Cc1ccccc1S(=O)(=O)O.CCC(N)(CC)CC
InChIInChI=1S/C8H8O3S.C7H17N/c1-2-7-5-3-4-6-8(7)12(9,10)11;1-4-7(8,5-2)6-3/h2-6H,1H2,(H,9,10,11);4-6,8H2,1-3H3
InChIKeyMIISHAXZJFVMQF-UHFFFAOYSA-N
XLogP3.49
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine 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-ethenylbenzenesulfonic acid
CID 161490655
lithium;2-ethenylbenzenesulfonic acid;hydride
CID 173052957
2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide
CID 88817180
2-tert-butyl-3-ethenylbenzenesulfonic acid
CID 19021303
3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid
CID 87493292
3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid
CID 88750315
2-amino-2-(2-ethenylphenyl)propan-1-ol
CID 55294949
cesium 2-ethenylbenzenesulfonate
CID 87464479
2-[(E)-2-fluoroethenyl]benzenesulfonic acid
CID 87155479
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
CID 57369857
CID 57369857
azane;2-ethenyl-4-methylbenzenesulfonic acid
CID 173319527

Frequently Asked Questions

What is the IUPAC name of 2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine?
The IUPAC name of 2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine (CID 173333892) is 2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine.
What is the SMILES notation for 2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine?
The canonical SMILES for 2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine is C=Cc1ccccc1S(=O)(=O)O.CCC(N)(CC)CC.
What is the InChIKey of 2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine?
The InChIKey is MIISHAXZJFVMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S.C7H17N/c1-2-7-5-3-4-6-8(7)12(9,10)11;1-4-7(8,5-2)6-3/h2-6H,1H2,(H,9,10,11);4-6,8H2,1-3H3.
What are the key properties of 2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine?
2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine has a molecular weight of 299.44 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine is sourced from PubChem (CID 173333892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).