methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate

C13H16ClNO6S — CID 138518286

IUPACmethyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(S(=O)(=O)Cl)ccc1OCC1CCOCC1
InChIInChI=1S/C13H16ClNO6S/c1-19-13(16)12-10(2-3-11(15-12)22(14,17)18)21-8-9-4-6-20-7-5-9/h2-3,9H,4-8H2,1H3
InChIKeyVKHRKVPAOMSZTD-UHFFFAOYSA-N
MW349.79 g/mol
LogP1.60
Rot. Bonds5

About methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate

methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate (PubChem CID 138518286) has the molecular formula C13H16ClNO6S and a molecular weight of 349.79 g/mol. Its IUPAC name is methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate
PubChem CID138518286
Molecular FormulaC13H16ClNO6S
Molecular Weight349.79 g/mol
Exact Mass349.04
IUPAC Namemethyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(S(=O)(=O)Cl)ccc1OCC1CCOCC1
InChIInChI=1S/C13H16ClNO6S/c1-19-13(16)12-10(2-3-11(15-12)22(14,17)18)21-8-9-4-6-20-7-5-9/h2-3,9H,4-8H2,1H3
InChIKeyVKHRKVPAOMSZTD-UHFFFAOYSA-N
XLogP1.60
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate (CID 138518286) is methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate is COC(=O)c1nc(S(=O)(=O)Cl)ccc1OCC1CCOCC1.
What is the InChIKey of methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
The InChIKey is VKHRKVPAOMSZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO6S/c1-19-13(16)12-10(2-3-11(15-12)22(14,17)18)21-8-9-4-6-20-7-5-9/h2-3,9H,4-8H2,1H3.
What are the key properties of methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate?
methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate has a molecular weight of 349.79 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chlorosulfonyl-3-(oxan-4-ylmethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 138518286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).