4-acetamidocyclohexa-1,3-diene-1-sulfinic acid

C8H11NO3S — CID 163511465

IUPAC4-acetamidocyclohexa-1,3-diene-1-sulfinic acid
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)
InChIKeyDJURWSBLLVZECA-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.91
Rot. Bonds2

About 4-acetamidocyclohexa-1,3-diene-1-sulfinic acid

4-acetamidocyclohexa-1,3-diene-1-sulfinic acid (PubChem CID 163511465) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 4-acetamidocyclohexa-1,3-diene-1-sulfinic acid.

Molecular Properties

Compound Name4-acetamidocyclohexa-1,3-diene-1-sulfinic acid
PubChem CID163511465
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name4-acetamidocyclohexa-1,3-diene-1-sulfinic acid
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)
InChIKeyDJURWSBLLVZECA-UHFFFAOYSA-N
XLogP0.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-acetamidocyclohexa-1,3-diene-1-sulfinic acid?
The IUPAC name of 4-acetamidocyclohexa-1,3-diene-1-sulfinic acid (CID 163511465) is 4-acetamidocyclohexa-1,3-diene-1-sulfinic acid.
What is the SMILES notation for 4-acetamidocyclohexa-1,3-diene-1-sulfinic acid?
The canonical SMILES for 4-acetamidocyclohexa-1,3-diene-1-sulfinic acid is CC(=O)NC1=CC=C(S(=O)O)CC1.
What is the InChIKey of 4-acetamidocyclohexa-1,3-diene-1-sulfinic acid?
The InChIKey is DJURWSBLLVZECA-UHFFFAOYSA-N. 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).
What are the key properties of 4-acetamidocyclohexa-1,3-diene-1-sulfinic acid?
4-acetamidocyclohexa-1,3-diene-1-sulfinic acid has a molecular weight of 201.25 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidocyclohexa-1,3-diene-1-sulfinic acid is sourced from PubChem (CID 163511465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).