4-acetamidocyclohexa-1,3-diene-1-sulfinate

C8H10NO3S- — CID 163511464

IUPAC4-acetamidocyclohexa-1,3-diene-1-sulfinate
SMILESCC(=O)NC1=CC=C(S(=O)[O-])CC1
InChIInChI=1S/C8H11NO3S/c1-6(10)9-7-2-4-8(5-3-7)13(11)12/h2,4H,3,5H2,1H3,(H,9,10)(H,11,12)/p-1
InChIKeyDJURWSBLLVZECA-UHFFFAOYSA-M
MW200.24 g/mol
LogP0.56
Rot. Bonds2

About 4-acetamidocyclohexa-1,3-diene-1-sulfinate

4-acetamidocyclohexa-1,3-diene-1-sulfinate (PubChem CID 163511464) has the molecular formula C8H10NO3S- and a molecular weight of 200.24 g/mol. Its IUPAC name is 4-acetamidocyclohexa-1,3-diene-1-sulfinate.

Molecular Properties

Compound Name4-acetamidocyclohexa-1,3-diene-1-sulfinate
PubChem CID163511464
Molecular FormulaC8H10NO3S-
Molecular Weight200.24 g/mol
Exact Mass200.04
IUPAC Name4-acetamidocyclohexa-1,3-diene-1-sulfinate
SMILESCC(=O)NC1=CC=C(S(=O)[O-])CC1
InChIInChI=1S/C8H11NO3S/c1-6(10)9-7-2-4-8(5-3-7)13(11)12/h2,4H,3,5H2,1H3,(H,9,10)(H,11,12)/p-1
InChIKeyDJURWSBLLVZECA-UHFFFAOYSA-M
XLogP0.56
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-acetamidocyclohexa-1,3-diene-1-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-acetamidocyclohexa-1,3-diene-1-sulfinate?
The IUPAC name of 4-acetamidocyclohexa-1,3-diene-1-sulfinate (CID 163511464) is 4-acetamidocyclohexa-1,3-diene-1-sulfinate.
What is the SMILES notation for 4-acetamidocyclohexa-1,3-diene-1-sulfinate?
The canonical SMILES for 4-acetamidocyclohexa-1,3-diene-1-sulfinate is CC(=O)NC1=CC=C(S(=O)[O-])CC1.
What is the InChIKey of 4-acetamidocyclohexa-1,3-diene-1-sulfinate?
The InChIKey is DJURWSBLLVZECA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO3S/c1-6(10)9-7-2-4-8(5-3-7)13(11)12/h2,4H,3,5H2,1H3,(H,9,10)(H,11,12)/p-1.
What are the key properties of 4-acetamidocyclohexa-1,3-diene-1-sulfinate?
4-acetamidocyclohexa-1,3-diene-1-sulfinate has a molecular weight of 200.24 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidocyclohexa-1,3-diene-1-sulfinate is sourced from PubChem (CID 163511464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).