4-aminocyclohexa-1,5-diene-1-sulfinate

C6H8NO2S- — CID 89073879

IUPAC4-aminocyclohexa-1,5-diene-1-sulfinate
SMILESNC1C=CC(S(=O)[O-])=CC1
InChIInChI=1S/C6H9NO2S/c7-5-1-3-6(4-2-5)10(8)9/h1,3-5H,2,7H2,(H,8,9)/p-1
InChIKeyGKYBMXOYKFMMKY-UHFFFAOYSA-M
MW158.20 g/mol
LogP0.04
Rot. Bonds1

About 4-aminocyclohexa-1,5-diene-1-sulfinate

4-aminocyclohexa-1,5-diene-1-sulfinate (PubChem CID 89073879) has the molecular formula C6H8NO2S- and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-aminocyclohexa-1,5-diene-1-sulfinate.

Molecular Properties

Compound Name4-aminocyclohexa-1,5-diene-1-sulfinate
PubChem CID89073879
Molecular FormulaC6H8NO2S-
Molecular Weight158.20 g/mol
Exact Mass158.03
IUPAC Name4-aminocyclohexa-1,5-diene-1-sulfinate
SMILESNC1C=CC(S(=O)[O-])=CC1
InChIInChI=1S/C6H9NO2S/c7-5-1-3-6(4-2-5)10(8)9/h1,3-5H,2,7H2,(H,8,9)/p-1
InChIKeyGKYBMXOYKFMMKY-UHFFFAOYSA-M
XLogP0.04
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminocyclohexa-1,5-diene-1-sulfinate?
The IUPAC name of 4-aminocyclohexa-1,5-diene-1-sulfinate (CID 89073879) is 4-aminocyclohexa-1,5-diene-1-sulfinate.
What is the SMILES notation for 4-aminocyclohexa-1,5-diene-1-sulfinate?
The canonical SMILES for 4-aminocyclohexa-1,5-diene-1-sulfinate is NC1C=CC(S(=O)[O-])=CC1.
What is the InChIKey of 4-aminocyclohexa-1,5-diene-1-sulfinate?
The InChIKey is GKYBMXOYKFMMKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9NO2S/c7-5-1-3-6(4-2-5)10(8)9/h1,3-5H,2,7H2,(H,8,9)/p-1.
What are the key properties of 4-aminocyclohexa-1,5-diene-1-sulfinate?
4-aminocyclohexa-1,5-diene-1-sulfinate has a molecular weight of 158.20 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexa-1,5-diene-1-sulfinate is sourced from PubChem (CID 89073879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).