(2-carboxyanilino)methyl sulfite

C8H8NO5S- — CID 174621214

IUPAC(2-carboxyanilino)methyl sulfite
SMILESO=C(O)c1ccccc1NCOS(=O)[O-]
InChIInChI=1S/C8H9NO5S/c10-8(11)6-3-1-2-4-7(6)9-5-14-15(12)13/h1-4,9H,5H2,(H,10,11)(H,12,13)/p-1
InChIKeyRNJLNJXUXJWSDR-UHFFFAOYSA-M
MW230.22 g/mol
LogP0.56
Rot. Bonds5

About (2-carboxyanilino)methyl sulfite

(2-carboxyanilino)methyl sulfite (PubChem CID 174621214) has the molecular formula C8H8NO5S- and a molecular weight of 230.22 g/mol. Its IUPAC name is (2-carboxyanilino)methyl sulfite.

Molecular Properties

Compound Name(2-carboxyanilino)methyl sulfite
PubChem CID174621214
Molecular FormulaC8H8NO5S-
Molecular Weight230.22 g/mol
Exact Mass230.01
IUPAC Name(2-carboxyanilino)methyl sulfite
SMILESO=C(O)c1ccccc1NCOS(=O)[O-]
InChIInChI=1S/C8H9NO5S/c10-8(11)6-3-1-2-4-7(6)9-5-14-15(12)13/h1-4,9H,5H2,(H,10,11)(H,12,13)/p-1
InChIKeyRNJLNJXUXJWSDR-UHFFFAOYSA-M
XLogP0.56
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2-carboxyanilino)methyl sulfite?
The IUPAC name of (2-carboxyanilino)methyl sulfite (CID 174621214) is (2-carboxyanilino)methyl sulfite.
What is the SMILES notation for (2-carboxyanilino)methyl sulfite?
The canonical SMILES for (2-carboxyanilino)methyl sulfite is O=C(O)c1ccccc1NCOS(=O)[O-].
What is the InChIKey of (2-carboxyanilino)methyl sulfite?
The InChIKey is RNJLNJXUXJWSDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO5S/c10-8(11)6-3-1-2-4-7(6)9-5-14-15(12)13/h1-4,9H,5H2,(H,10,11)(H,12,13)/p-1.
What are the key properties of (2-carboxyanilino)methyl sulfite?
(2-carboxyanilino)methyl sulfite has a molecular weight of 230.22 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxyanilino)methyl sulfite is sourced from PubChem (CID 174621214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).