6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid

C14H18F3NO4S — CID 123986456

IUPAC6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid
SMILESCOC1CCC(COc2ncc(S(=O)O)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H18F3NO4S/c1-21-10-4-2-9(3-5-10)8-22-13-12(14(15,16)17)6-11(7-18-13)23(19)20/h6-7,9-10H,2-5,8H2,1H3,(H,19,20)
InChIKeyNJUVLJLTFDIRIN-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.27
Rot. Bonds5

About 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid

6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid (PubChem CID 123986456) has the molecular formula C14H18F3NO4S and a molecular weight of 353.36 g/mol. Its IUPAC name is 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid.

Molecular Properties

Compound Name6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid
PubChem CID123986456
Molecular FormulaC14H18F3NO4S
Molecular Weight353.36 g/mol
Exact Mass353.09
IUPAC Name6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid
SMILESCOC1CCC(COc2ncc(S(=O)O)cc2C(F)(F)F)CC1
InChIInChI=1S/C14H18F3NO4S/c1-21-10-4-2-9(3-5-10)8-22-13-12(14(15,16)17)6-11(7-18-13)23(19)20/h6-7,9-10H,2-5,8H2,1H3,(H,19,20)
InChIKeyNJUVLJLTFDIRIN-UHFFFAOYSA-N
XLogP3.27
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.27
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 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid?
The IUPAC name of 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid (CID 123986456) is 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid.
What is the SMILES notation for 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid?
The canonical SMILES for 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid is COC1CCC(COc2ncc(S(=O)O)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid?
The InChIKey is NJUVLJLTFDIRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4S/c1-21-10-4-2-9(3-5-10)8-22-13-12(14(15,16)17)6-11(7-18-13)23(19)20/h6-7,9-10H,2-5,8H2,1H3,(H,19,20).
What are the key properties of 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid?
6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid has a molecular weight of 353.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinic acid is sourced from PubChem (CID 123986456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).