(1-formylcyclohexyl) hydrogen sulfite

C7H12O4S — CID 140514689

IUPAC(1-formylcyclohexyl) hydrogen sulfite
SMILESO=CC1(OS(=O)O)CCCCC1
InChIInChI=1S/C7H12O4S/c8-6-7(11-12(9)10)4-2-1-3-5-7/h6H,1-5H2,(H,9,10)
InChIKeyXLBOSYIVMZVHOB-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.04
Rot. Bonds3

About (1-formylcyclohexyl) hydrogen sulfite

(1-formylcyclohexyl) hydrogen sulfite (PubChem CID 140514689) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is (1-formylcyclohexyl) hydrogen sulfite.

Molecular Properties

Compound Name(1-formylcyclohexyl) hydrogen sulfite
PubChem CID140514689
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name(1-formylcyclohexyl) hydrogen sulfite
SMILESO=CC1(OS(=O)O)CCCCC1
InChIInChI=1S/C7H12O4S/c8-6-7(11-12(9)10)4-2-1-3-5-7/h6H,1-5H2,(H,9,10)
InChIKeyXLBOSYIVMZVHOB-UHFFFAOYSA-N
XLogP1.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-formylcyclohexyl) hydrogen sulfite?
The IUPAC name of (1-formylcyclohexyl) hydrogen sulfite (CID 140514689) is (1-formylcyclohexyl) hydrogen sulfite.
What is the SMILES notation for (1-formylcyclohexyl) hydrogen sulfite?
The canonical SMILES for (1-formylcyclohexyl) hydrogen sulfite is O=CC1(OS(=O)O)CCCCC1.
What is the InChIKey of (1-formylcyclohexyl) hydrogen sulfite?
The InChIKey is XLBOSYIVMZVHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c8-6-7(11-12(9)10)4-2-1-3-5-7/h6H,1-5H2,(H,9,10).
What are the key properties of (1-formylcyclohexyl) hydrogen sulfite?
(1-formylcyclohexyl) hydrogen sulfite has a molecular weight of 192.24 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-formylcyclohexyl) hydrogen sulfite is sourced from PubChem (CID 140514689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).