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

C9H13NO4S — CID 53301849

IUPAC3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid
SMILESO=C(CN[C@@H]1C=CC=CC1)CS(=O)(=O)O
InChIInChI=1S/C9H13NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h1-4,8,10H,5-7H2,(H,12,13,14)/t8-/m1/s1
InChIKeyVPQVFBXLZKIHMY-MRVPVSSYSA-N
MW231.27 g/mol
LogP-0.08
Rot. Bonds5

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

3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid (PubChem CID 53301849) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid
PubChem CID53301849
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid
SMILESO=C(CN[C@@H]1C=CC=CC1)CS(=O)(=O)O
InChIInChI=1S/C9H13NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h1-4,8,10H,5-7H2,(H,12,13,14)/t8-/m1/s1
InChIKeyVPQVFBXLZKIHMY-MRVPVSSYSA-N
XLogP-0.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]ethanesulfonic acid
CID 44968176
3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid
CID 53301850
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
3-[(6-Oxocyclohexa-2,4-dien-1-yl)amino]propane-1-sulfonic acid
CID 124014272
3-(2-Oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid
CID 134320741

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid?
The IUPAC name of 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid (CID 53301849) is 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid is O=C(CN[C@@H]1C=CC=CC1)CS(=O)(=O)O.
What is the InChIKey of 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid?
The InChIKey is VPQVFBXLZKIHMY-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h1-4,8,10H,5-7H2,(H,12,13,14)/t8-/m1/s1.
What are the key properties of 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid?
3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid has a molecular weight of 231.27 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid is sourced from PubChem (CID 53301849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).