3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid

C10H17NO3S — CID 142775027

IUPAC3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCC1=CCCC=C1
InChIInChI=1S/C10H17NO3S/c12-15(13,14)8-4-7-11-9-10-5-2-1-3-6-10/h2,5-6,11H,1,3-4,7-9H2,(H,12,13,14)
InChIKeyYNXJQCSTFOQGRQ-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.13
Rot. Bonds6

About 3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid

3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid (PubChem CID 142775027) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid
PubChem CID142775027
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCC1=CCCC=C1
InChIInChI=1S/C10H17NO3S/c12-15(13,14)8-4-7-11-9-10-5-2-1-3-6-10/h2,5-6,11H,1,3-4,7-9H2,(H,12,13,14)
InChIKeyYNXJQCSTFOQGRQ-UHFFFAOYSA-N
XLogP1.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.13
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'}

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Related Compounds

1-Fluoro-3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
CID 141149027
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-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
4-Methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid
CID 20562268
2,6-Dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfinic acid
CID 67737279
4-[(4-Methylidenecyclopent-2-en-1-yl)amino]butane-1-sulfonic acid
CID 89301417
1-[(1-Methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfinic acid
CID 141149018
3-[(1-Methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
CID 141149019
1-[(1-Methylcyclohexa-2,4-dien-1-yl)methylamino]propane-1-sulfonic acid
CID 141149035

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid (CID 142775027) is 3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNCC1=CCCC=C1.
What is the InChIKey of 3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid?
The InChIKey is YNXJQCSTFOQGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c12-15(13,14)8-4-7-11-9-10-5-2-1-3-6-10/h2,5-6,11H,1,3-4,7-9H2,(H,12,13,14).
What are the key properties of 3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid?
3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid has a molecular weight of 231.32 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid is sourced from PubChem (CID 142775027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).