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

C14H16N2O8S2 — CID 88689314

IUPAC3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid
SMILESCOc1cccc(C=O)c1.O=S(=O)(O)NNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H8O2.C6H8N2O6S2/c1-10-8-4-2-3-7(5-8)6-9;9-15(10,11)6-3-1-5(2-4-6)7-8-16(12,13)14/h2-6H,1H3;1-4,7-8H,(H,9,10,11)(H,12,13,14)
InChIKeyCMGRCOTYILTOPE-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.16
Rot. Bonds6

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

3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid (PubChem CID 88689314) has the molecular formula C14H16N2O8S2 and a molecular weight of 404.42 g/mol. Its IUPAC name is 3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid
PubChem CID88689314
Molecular FormulaC14H16N2O8S2
Molecular Weight404.42 g/mol
Exact Mass404.03
IUPAC Name3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid
SMILESCOc1cccc(C=O)c1.O=S(=O)(O)NNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H8O2.C6H8N2O6S2/c1-10-8-4-2-3-7(5-8)6-9;9-15(10,11)6-3-1-5(2-4-6)7-8-16(12,13)14/h2-6H,1H3;1-4,7-8H,(H,9,10,11)(H,12,13,14)
InChIKeyCMGRCOTYILTOPE-UHFFFAOYSA-N
XLogP1.16
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

sodium 4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]benzenesulfonic acid
CID 126465894
3-formyl-5-methoxybenzenesulfonic acid
CID 89014813
4-chlorobenzaldehyde;3-(2-sulfohydrazinyl)benzenesulfonic acid
CID 88688979
3-(trideuterio(113C)methoxy)benzaldehyde
CID 165416828
but-2-ene;3-methoxybenzenesulfonic acid
CID 175366995
anilinosulfamic acid;4-methylbenzaldehyde
CID 88688555
3-(3,5-dimethoxyphenoxy)benzaldehyde
CID 63944242
butanoic acid;3-methoxybenzaldehyde
CID 143463014
(NE)-N-[(3-methoxyphenyl)methylidene]-4-methylbenzenesulfonamide
CID 11558334
4-formylbenzenesulfonic acid;hydrochloride
CID 174959940
iron;6-methoxynaphthalene-2-sulfonic acid
CID 87610362
3-(3-methoxyphenyl)-2-methylprop-2-enal
CID 54057122

Frequently Asked Questions

What is the IUPAC name of 3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid?
The IUPAC name of 3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid (CID 88689314) is 3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid.
What is the SMILES notation for 3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid?
The canonical SMILES for 3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid is COc1cccc(C=O)c1.O=S(=O)(O)NNc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid?
The InChIKey is CMGRCOTYILTOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C6H8N2O6S2/c1-10-8-4-2-3-7(5-8)6-9;9-15(10,11)6-3-1-5(2-4-6)7-8-16(12,13)14/h2-6H,1H3;1-4,7-8H,(H,9,10,11)(H,12,13,14).
What are the key properties of 3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid?
3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid has a molecular weight of 404.42 g/mol, XLogP of 1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybenzaldehyde;4-(2-sulfohydrazinyl)benzenesulfonic acid is sourced from PubChem (CID 88689314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).