(2-formylphenyl)methylidenesulfamic acid

C8H7NO4S — CID 173002533

IUPAC(2-formylphenyl)methylidenesulfamic acid
SMILESO=Cc1ccccc1C=NS(=O)(=O)O
InChIInChI=1S/C8H7NO4S/c10-6-8-4-2-1-3-7(8)5-9-14(11,12)13/h1-6H,(H,11,12,13)
InChIKeyNXLZVYYAHXSGTI-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.72
Rot. Bonds3

About (2-formylphenyl)methylidenesulfamic acid

(2-formylphenyl)methylidenesulfamic acid (PubChem CID 173002533) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is (2-formylphenyl)methylidenesulfamic acid.

Molecular Properties

Compound Name(2-formylphenyl)methylidenesulfamic acid
PubChem CID173002533
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Name(2-formylphenyl)methylidenesulfamic acid
SMILESO=Cc1ccccc1C=NS(=O)(=O)O
InChIInChI=1S/C8H7NO4S/c10-6-8-4-2-1-3-7(8)5-9-14(11,12)13/h1-6H,(H,11,12,13)
InChIKeyNXLZVYYAHXSGTI-UHFFFAOYSA-N
XLogP0.72
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl)methylidenesulfamic acid?
The IUPAC name of (2-formylphenyl)methylidenesulfamic acid (CID 173002533) is (2-formylphenyl)methylidenesulfamic acid.
What is the SMILES notation for (2-formylphenyl)methylidenesulfamic acid?
The canonical SMILES for (2-formylphenyl)methylidenesulfamic acid is O=Cc1ccccc1C=NS(=O)(=O)O.
What is the InChIKey of (2-formylphenyl)methylidenesulfamic acid?
The InChIKey is NXLZVYYAHXSGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c10-6-8-4-2-1-3-7(8)5-9-14(11,12)13/h1-6H,(H,11,12,13).
What are the key properties of (2-formylphenyl)methylidenesulfamic acid?
(2-formylphenyl)methylidenesulfamic acid has a molecular weight of 213.21 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl)methylidenesulfamic acid is sourced from PubChem (CID 173002533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).