2,6-dimethoxycyclohexane-1-sulfinic acid

C8H16O4S — CID 170150058

IUPAC2,6-dimethoxycyclohexane-1-sulfinic acid
SMILESCOC1CCCC(OC)C1S(=O)O
InChIInChI=1S/C8H16O4S/c1-11-6-4-3-5-7(12-2)8(6)13(9)10/h6-8H,3-5H2,1-2H3,(H,9,10)
InChIKeyJSUPXPVWYWACMY-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.79
Rot. Bonds3

About 2,6-dimethoxycyclohexane-1-sulfinic acid

2,6-dimethoxycyclohexane-1-sulfinic acid (PubChem CID 170150058) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2,6-dimethoxycyclohexane-1-sulfinic acid.

Molecular Properties

Compound Name2,6-dimethoxycyclohexane-1-sulfinic acid
PubChem CID170150058
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name2,6-dimethoxycyclohexane-1-sulfinic acid
SMILESCOC1CCCC(OC)C1S(=O)O
InChIInChI=1S/C8H16O4S/c1-11-6-4-3-5-7(12-2)8(6)13(9)10/h6-8H,3-5H2,1-2H3,(H,9,10)
InChIKeyJSUPXPVWYWACMY-UHFFFAOYSA-N
XLogP0.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
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 2,6-dimethoxycyclohexane-1-sulfinic acid?
The IUPAC name of 2,6-dimethoxycyclohexane-1-sulfinic acid (CID 170150058) is 2,6-dimethoxycyclohexane-1-sulfinic acid.
What is the SMILES notation for 2,6-dimethoxycyclohexane-1-sulfinic acid?
The canonical SMILES for 2,6-dimethoxycyclohexane-1-sulfinic acid is COC1CCCC(OC)C1S(=O)O.
What is the InChIKey of 2,6-dimethoxycyclohexane-1-sulfinic acid?
The InChIKey is JSUPXPVWYWACMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-11-6-4-3-5-7(12-2)8(6)13(9)10/h6-8H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 2,6-dimethoxycyclohexane-1-sulfinic acid?
2,6-dimethoxycyclohexane-1-sulfinic acid has a molecular weight of 208.28 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxycyclohexane-1-sulfinic acid is sourced from PubChem (CID 170150058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).