3,4-diamino-5-chlorobenzenesulfinic acid

C6H7ClN2O2S — CID 174601454

IUPAC3,4-diamino-5-chlorobenzenesulfinic acid
SMILESNc1cc(S(=O)O)cc(Cl)c1N
InChIInChI=1S/C6H7ClN2O2S/c7-4-1-3(12(10)11)2-5(8)6(4)9/h1-2H,8-9H2,(H,10,11)
InChIKeyKEBXTWKDUSFTDB-UHFFFAOYSA-N
MW206.65 g/mol
LogP1.09
Rot. Bonds1

About 3,4-diamino-5-chlorobenzenesulfinic acid

3,4-diamino-5-chlorobenzenesulfinic acid (PubChem CID 174601454) has the molecular formula C6H7ClN2O2S and a molecular weight of 206.65 g/mol. Its IUPAC name is 3,4-diamino-5-chlorobenzenesulfinic acid.

Molecular Properties

Compound Name3,4-diamino-5-chlorobenzenesulfinic acid
PubChem CID174601454
Molecular FormulaC6H7ClN2O2S
Molecular Weight206.65 g/mol
Exact Mass205.99
IUPAC Name3,4-diamino-5-chlorobenzenesulfinic acid
SMILESNc1cc(S(=O)O)cc(Cl)c1N
InChIInChI=1S/C6H7ClN2O2S/c7-4-1-3(12(10)11)2-5(8)6(4)9/h1-2H,8-9H2,(H,10,11)
InChIKeyKEBXTWKDUSFTDB-UHFFFAOYSA-N
XLogP1.09
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.65
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-5-chlorobenzenesulfinic acid?
The IUPAC name of 3,4-diamino-5-chlorobenzenesulfinic acid (CID 174601454) is 3,4-diamino-5-chlorobenzenesulfinic acid.
What is the SMILES notation for 3,4-diamino-5-chlorobenzenesulfinic acid?
The canonical SMILES for 3,4-diamino-5-chlorobenzenesulfinic acid is Nc1cc(S(=O)O)cc(Cl)c1N.
What is the InChIKey of 3,4-diamino-5-chlorobenzenesulfinic acid?
The InChIKey is KEBXTWKDUSFTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2S/c7-4-1-3(12(10)11)2-5(8)6(4)9/h1-2H,8-9H2,(H,10,11).
What are the key properties of 3,4-diamino-5-chlorobenzenesulfinic acid?
3,4-diamino-5-chlorobenzenesulfinic acid has a molecular weight of 206.65 g/mol, XLogP of 1.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-5-chlorobenzenesulfinic acid is sourced from PubChem (CID 174601454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).