3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid

C9H15NO3S — CID 134828590

IUPAC3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN[C@@H]1C=CC=CC1
InChIInChI=1S/C9H15NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5,9-10H,4,6-8H2,(H,11,12,13)/t9-/m1/s1
InChIKeyUINYHBXAJOXLSX-SECBINFHSA-N
MW217.29 g/mol
LogP0.74
Rot. Bonds5

About 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid

3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid (PubChem CID 134828590) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid
PubChem CID134828590
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN[C@@H]1C=CC=CC1
InChIInChI=1S/C9H15NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5,9-10H,4,6-8H2,(H,11,12,13)/t9-/m1/s1
InChIKeyUINYHBXAJOXLSX-SECBINFHSA-N
XLogP0.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(Cyclohex-3-en-1-ylamino)ethanesulfonic acid
CID 129037256
3-(Cyclohexa-1,5-dien-1-ylamino)propane-1-sulfonic acid
CID 16122572
2-[[(1R)-cyclohex-3-en-1-yl]amino]ethanesulfonic acid
CID 24752847
2-[[(1S)-cyclohex-2-en-1-yl]amino]ethanesulfonic acid
CID 24820115
3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
CID 42627351
2-[[(1R)-cyclohex-2-en-1-yl]amino]ethanesulfonic acid
CID 44228997
2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid
CID 44968176
3-[[(1S)-cyclohex-3-en-1-yl]amino]propane-1-sulfonic acid
CID 46829303
3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid
CID 53301849
2-[[(1S)-cyclohex-3-en-1-yl]amino]ethanesulfonic acid
CID 53338892
3-[[(1R)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
CID 53361980
2-(Cyclohexa-1,4-dien-1-ylamino)ethanesulfonic acid
CID 77068193

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid (CID 134828590) is 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid is O=S(=O)(O)CCCN[C@@H]1C=CC=CC1.
What is the InChIKey of 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid?
The InChIKey is UINYHBXAJOXLSX-SECBINFHSA-N. The full InChI is InChI=1S/C9H15NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5,9-10H,4,6-8H2,(H,11,12,13)/t9-/m1/s1.
What are the key properties of 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid?
3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid has a molecular weight of 217.29 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 134828590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).