(4-fluoro-2-methylcyclohexyl)methyl sulfite

C8H14FO3S- — CID 174303038

IUPAC(4-fluoro-2-methylcyclohexyl)methyl sulfite
SMILESCC1CC(F)CCC1COS(=O)[O-]
InChIInChI=1S/C8H15FO3S/c1-6-4-8(9)3-2-7(6)5-12-13(10)11/h6-8H,2-5H2,1H3,(H,10,11)/p-1
InChIKeyBWCJEJMEIIIRNI-UHFFFAOYSA-M
MW209.26 g/mol
LogP1.57
Rot. Bonds3

About (4-fluoro-2-methylcyclohexyl)methyl sulfite

(4-fluoro-2-methylcyclohexyl)methyl sulfite (PubChem CID 174303038) has the molecular formula C8H14FO3S- and a molecular weight of 209.26 g/mol. Its IUPAC name is (4-fluoro-2-methylcyclohexyl)methyl sulfite.

Molecular Properties

Compound Name(4-fluoro-2-methylcyclohexyl)methyl sulfite
PubChem CID174303038
Molecular FormulaC8H14FO3S-
Molecular Weight209.26 g/mol
Exact Mass209.07
IUPAC Name(4-fluoro-2-methylcyclohexyl)methyl sulfite
SMILESCC1CC(F)CCC1COS(=O)[O-]
InChIInChI=1S/C8H15FO3S/c1-6-4-8(9)3-2-7(6)5-12-13(10)11/h6-8H,2-5H2,1H3,(H,10,11)/p-1
InChIKeyBWCJEJMEIIIRNI-UHFFFAOYSA-M
XLogP1.57
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-fluoro-2-methylcyclohexyl)methyl sulfite?
The IUPAC name of (4-fluoro-2-methylcyclohexyl)methyl sulfite (CID 174303038) is (4-fluoro-2-methylcyclohexyl)methyl sulfite.
What is the SMILES notation for (4-fluoro-2-methylcyclohexyl)methyl sulfite?
The canonical SMILES for (4-fluoro-2-methylcyclohexyl)methyl sulfite is CC1CC(F)CCC1COS(=O)[O-].
What is the InChIKey of (4-fluoro-2-methylcyclohexyl)methyl sulfite?
The InChIKey is BWCJEJMEIIIRNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15FO3S/c1-6-4-8(9)3-2-7(6)5-12-13(10)11/h6-8H,2-5H2,1H3,(H,10,11)/p-1.
What are the key properties of (4-fluoro-2-methylcyclohexyl)methyl sulfite?
(4-fluoro-2-methylcyclohexyl)methyl sulfite has a molecular weight of 209.26 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylcyclohexyl)methyl sulfite is sourced from PubChem (CID 174303038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).