6-nitro-1-benzothiophene 1,1-dioxide

C8H5NO4S — CID 2779853

IUPAC6-nitro-1-benzothiophene 1,1-dioxide
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C8H5NO4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H
InChIKeyZRRGOUHITGRLBA-UHFFFAOYSA-N
MW211.20 g/mol
LogP1.35
Rot. Bonds1

About 6-nitro-1-benzothiophene 1,1-dioxide

6-nitro-1-benzothiophene 1,1-dioxide (PubChem CID 2779853) has the molecular formula C8H5NO4S and a molecular weight of 211.20 g/mol. Its IUPAC name is 6-nitro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name6-nitro-1-benzothiophene 1,1-dioxide
PubChem CID2779853
Molecular FormulaC8H5NO4S
Molecular Weight211.20 g/mol
Exact Mass210.99
IUPAC Name6-nitro-1-benzothiophene 1,1-dioxide
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2
InChIInChI=1S/C8H5NO4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H
InChIKeyZRRGOUHITGRLBA-UHFFFAOYSA-N
XLogP1.35
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 6-nitro-1-benzothiophene 1,1-dioxide (CID 2779853) is 6-nitro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 6-nitro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 6-nitro-1-benzothiophene 1,1-dioxide is O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2.
What is the InChIKey of 6-nitro-1-benzothiophene 1,1-dioxide?
The InChIKey is ZRRGOUHITGRLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H.
What are the key properties of 6-nitro-1-benzothiophene 1,1-dioxide?
6-nitro-1-benzothiophene 1,1-dioxide has a molecular weight of 211.20 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 2779853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).