[carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite

C8H9O5S- — CID 91482824

IUPAC[carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite
SMILESO=C(O)C(OS(=O)[O-])C1C=CC=CC1
InChIInChI=1S/C8H10O5S/c9-8(10)7(13-14(11)12)6-4-2-1-3-5-6/h1-4,6-7H,5H2,(H,9,10)(H,11,12)/p-1
InChIKeyMGLINPNJQVZCNY-UHFFFAOYSA-M
MW217.22 g/mol
LogP0.38
Rot. Bonds4

About [carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite

[carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite (PubChem CID 91482824) has the molecular formula C8H9O5S- and a molecular weight of 217.22 g/mol. Its IUPAC name is [carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite.

Molecular Properties

Compound Name[carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite
PubChem CID91482824
Molecular FormulaC8H9O5S-
Molecular Weight217.22 g/mol
Exact Mass217.02
IUPAC Name[carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite
SMILESO=C(O)C(OS(=O)[O-])C1C=CC=CC1
InChIInChI=1S/C8H10O5S/c9-8(10)7(13-14(11)12)6-4-2-1-3-5-6/h1-4,6-7H,5H2,(H,9,10)(H,11,12)/p-1
InChIKeyMGLINPNJQVZCNY-UHFFFAOYSA-M
XLogP0.38
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite?
The IUPAC name of [carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite (CID 91482824) is [carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite.
What is the SMILES notation for [carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite?
The canonical SMILES for [carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite is O=C(O)C(OS(=O)[O-])C1C=CC=CC1.
What is the InChIKey of [carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite?
The InChIKey is MGLINPNJQVZCNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O5S/c9-8(10)7(13-14(11)12)6-4-2-1-3-5-6/h1-4,6-7H,5H2,(H,9,10)(H,11,12)/p-1.
What are the key properties of [carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite?
[carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite has a molecular weight of 217.22 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy(cyclohexa-2,4-dien-1-yl)methyl] sulfite is sourced from PubChem (CID 91482824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).