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

C14H17F3NO4S- — CID 123986455

IUPAC6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinate
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)/p-1
InChIKeyNJUVLJLTFDIRIN-UHFFFAOYSA-M
MW352.35 g/mol
LogP2.92
Rot. Bonds5

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

6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinate (PubChem CID 123986455) has the molecular formula C14H17F3NO4S- and a molecular weight of 352.35 g/mol. Its IUPAC name is 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinate.

Molecular Properties

Compound Name6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinate
PubChem CID123986455
Molecular FormulaC14H17F3NO4S-
Molecular Weight352.35 g/mol
Exact Mass352.08
IUPAC Name6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinate
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)/p-1
InChIKeyNJUVLJLTFDIRIN-UHFFFAOYSA-M
XLogP2.92
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-sulfinate?
The IUPAC name of 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinate (CID 123986455) is 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinate.
What is the SMILES notation for 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinate?
The canonical SMILES for 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinate is COC1CCC(COc2ncc(S(=O)[O-])cc2C(F)(F)F)CC1.
What is the InChIKey of 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinate?
The InChIKey is NJUVLJLTFDIRIN-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinate?
6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinate has a molecular weight of 352.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxycyclohexyl)methoxy]-5-(trifluoromethyl)pyridine-3-sulfinate is sourced from PubChem (CID 123986455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).