4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid

C13H13ClN2O7S2 — CID 88688979

IUPAC4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid
SMILESO=Cc1ccc(Cl)cc1.O=S(=O)(O)NNc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C7H5ClO.C6H8N2O6S2/c8-7-3-1-6(5-9)2-4-7;9-15(10,11)6-3-1-2-5(4-6)7-8-16(12,13)14/h1-5H;1-4,7-8H,(H,9,10,11)(H,12,13,14)
InChIKeyUQTZXMLXLZLDQK-UHFFFAOYSA-N
MW408.84 g/mol
LogP1.81
Rot. Bonds5

About 4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid

4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid (PubChem CID 88688979) has the molecular formula C13H13ClN2O7S2 and a molecular weight of 408.84 g/mol. Its IUPAC name is 4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid
PubChem CID88688979
Molecular FormulaC13H13ClN2O7S2
Molecular Weight408.84 g/mol
Exact Mass407.99
IUPAC Name4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid
SMILESO=Cc1ccc(Cl)cc1.O=S(=O)(O)NNc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C7H5ClO.C6H8N2O6S2/c8-7-3-1-6(5-9)2-4-7;9-15(10,11)6-3-1-2-5(4-6)7-8-16(12,13)14/h1-5H;1-4,7-8H,(H,9,10,11)(H,12,13,14)
InChIKeyUQTZXMLXLZLDQK-UHFFFAOYSA-N
XLogP1.81
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

anilinosulfamic acid;4-methylbenzaldehyde
CID 88688555
3-[(4-chlorophenyl)methylamino]benzenesulfonic acid
CID 12852935
3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid
CID 88689314
3-[2-(4-aminophenyl)hydrazinyl]benzenesulfonic acid
CID 88586516
4-chlorobenzaldehyde
CID 7726
4-formylbenzenesulfonic acid;hydrochloride
CID 174959940
3-(4-chlorophenyl)sulfonylbenzaldehyde
CID 87544782
benzene;4-chlorobenzenesulfonic acid
CID 159988924
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
cadmium;4-chlorobenzenesulfonic acid
CID 54603804
3-(4-aminoanilino)benzenesulfonic acid
CID 19865743
3-[[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108825380

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid?
The IUPAC name of 4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid (CID 88688979) is 4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid.
What is the SMILES notation for 4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid?
The canonical SMILES for 4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid is O=Cc1ccc(Cl)cc1.O=S(=O)(O)NNc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid?
The InChIKey is UQTZXMLXLZLDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO.C6H8N2O6S2/c8-7-3-1-6(5-9)2-4-7;9-15(10,11)6-3-1-2-5(4-6)7-8-16(12,13)14/h1-5H;1-4,7-8H,(H,9,10,11)(H,12,13,14).
What are the key properties of 4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid?
4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid has a molecular weight of 408.84 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid is sourced from PubChem (CID 88688979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).