azane;1,3-dichloro-2-benzothiophene-5-sulfonic acid

C8H7Cl2NO3S2 — CID 173329335

IUPACazane;1,3-dichloro-2-benzothiophene-5-sulfonic acid
SMILESN.O=S(=O)(O)c1ccc2c(Cl)sc(Cl)c2c1
InChIInChI=1S/C8H4Cl2O3S2.H3N/c9-7-5-2-1-4(15(11,12)13)3-6(5)8(10)14-7;/h1-3H,(H,11,12,13);1H3
InChIKeyBEFUOAXUXLIXLD-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.62
Rot. Bonds1

About azane;1,3-dichloro-2-benzothiophene-5-sulfonic acid

azane;1,3-dichloro-2-benzothiophene-5-sulfonic acid (PubChem CID 173329335) has the molecular formula C8H7Cl2NO3S2 and a molecular weight of 300.19 g/mol. Its IUPAC name is azane;1,3-dichloro-2-benzothiophene-5-sulfonic acid.

Molecular Properties

Compound Nameazane;1,3-dichloro-2-benzothiophene-5-sulfonic acid
PubChem CID173329335
Molecular FormulaC8H7Cl2NO3S2
Molecular Weight300.19 g/mol
Exact Mass298.92
IUPAC Nameazane;1,3-dichloro-2-benzothiophene-5-sulfonic acid
SMILESN.O=S(=O)(O)c1ccc2c(Cl)sc(Cl)c2c1
InChIInChI=1S/C8H4Cl2O3S2.H3N/c9-7-5-2-1-4(15(11,12)13)3-6(5)8(10)14-7;/h1-3H,(H,11,12,13);1H3
InChIKeyBEFUOAXUXLIXLD-UHFFFAOYSA-N
XLogP3.62
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.62
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

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Frequently Asked Questions

What is the IUPAC name of azane;1,3-dichloro-2-benzothiophene-5-sulfonic acid?
The IUPAC name of azane;1,3-dichloro-2-benzothiophene-5-sulfonic acid (CID 173329335) is azane;1,3-dichloro-2-benzothiophene-5-sulfonic acid.
What is the SMILES notation for azane;1,3-dichloro-2-benzothiophene-5-sulfonic acid?
The canonical SMILES for azane;1,3-dichloro-2-benzothiophene-5-sulfonic acid is N.O=S(=O)(O)c1ccc2c(Cl)sc(Cl)c2c1.
What is the InChIKey of azane;1,3-dichloro-2-benzothiophene-5-sulfonic acid?
The InChIKey is BEFUOAXUXLIXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2O3S2.H3N/c9-7-5-2-1-4(15(11,12)13)3-6(5)8(10)14-7;/h1-3H,(H,11,12,13);1H3.
What are the key properties of azane;1,3-dichloro-2-benzothiophene-5-sulfonic acid?
azane;1,3-dichloro-2-benzothiophene-5-sulfonic acid has a molecular weight of 300.19 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1,3-dichloro-2-benzothiophene-5-sulfonic acid is sourced from PubChem (CID 173329335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).