4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid

C9H15NO3S — CID 163568709

IUPAC4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid
SMILESCNC(C)C1=CCC(S(=O)(=O)O)C=C1
InChIInChI=1S/C9H15NO3S/c1-7(10-2)8-3-5-9(6-4-8)14(11,12)13/h3-5,7,9-10H,6H2,1-2H3,(H,11,12,13)
InChIKeyFXJRUSSGORVWRN-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.74
Rot. Bonds3

About 4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid

4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 163568709) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid
PubChem CID163568709
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid
SMILESCNC(C)C1=CCC(S(=O)(=O)O)C=C1
InChIInChI=1S/C9H15NO3S/c1-7(10-2)8-3-5-9(6-4-8)14(11,12)13/h3-5,7,9-10H,6H2,1-2H3,(H,11,12,13)
InChIKeyFXJRUSSGORVWRN-UHFFFAOYSA-N
XLogP0.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Cyclohexa-1,5-dien-1-ylamino)propane-1-sulfonic acid
CID 16122572
2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid
CID 44968176
2-(Cyclohexa-2,5-dien-1-ylamino)ethanesulfonic acid
CID 91885375
2-(Cyclohexa-1,5-dien-1-ylamino)ethanesulfonic acid
CID 91885376
2-[[(1R)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid
CID 131801422
3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid
CID 134828590
Dihydrothio-p-toluidinsulfosaure
CID 129646371
4-Methyl-3-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid
CID 22409049
3-Methyl-4-(methylamino)cyclohexa-1,5-diene-1-sulfonic acid
CID 22409052
3-(1,2,3,6-Tetrahydropyridin-2-yl)propane-1-sulfonic acid
CID 87176084
6-Amino-1,3-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 88065379
1,5,8,8a-Tetrahydroquinoline-5-sulfonic acid
CID 88477113

Frequently Asked Questions

What is the IUPAC name of 4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid (CID 163568709) is 4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid is CNC(C)C1=CCC(S(=O)(=O)O)C=C1.
What is the InChIKey of 4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is FXJRUSSGORVWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-7(10-2)8-3-5-9(6-4-8)14(11,12)13/h3-5,7,9-10H,6H2,1-2H3,(H,11,12,13).
What are the key properties of 4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid?
4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 217.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(methylamino)ethyl]cyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 163568709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).