3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate

C10H11NO4S — CID 177208422

IUPAC3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate
SMILESCOc1ccncc1C#CCOS(C)(=O)=O
InChIInChI=1S/C10H11NO4S/c1-14-10-5-6-11-8-9(10)4-3-7-15-16(2,12)13/h5-6,8H,7H2,1-2H3
InChIKeyUMEJPXUKGIQNSJ-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.42
Rot. Bonds3

About 3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate

3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate (PubChem CID 177208422) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate.

Molecular Properties

Compound Name3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate
PubChem CID177208422
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate
SMILESCOc1ccncc1C#CCOS(C)(=O)=O
InChIInChI=1S/C10H11NO4S/c1-14-10-5-6-11-8-9(10)4-3-7-15-16(2,12)13/h5-6,8H,7H2,1-2H3
InChIKeyUMEJPXUKGIQNSJ-UHFFFAOYSA-N
XLogP0.42
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-but-1-ynyl-4-methoxypyridine;ethane
CID 177208734
5-(4-methoxy-3-pyridinyl)pent-4-yn-1-amine
CID 130565673
3-pyridin-2-ylprop-2-ynyl methanesulfonate
CID 87880685
methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate
CID 170468167
4-methylsulfonyloxybut-2-ynyl methanesulfonate
CID 18019
3-(5-fluorofuran-2-yl)prop-2-ynyl methanesulfonate
CID 18915629
4-methoxypyridine-3-thiolate
CID 156636966
3-(3-methoxyprop-1-ynyl)-4-[(6E)-2-methylidene-6-nitroocta-4,6-dienoxy]pyridine
CID 143149448
methoxymethane;4-methoxy-3-nitropyridine
CID 155689380
3-(iodomethyl)-4-methoxypyridine
CID 130559780
3-(3-hydroxyprop-1-ynyl)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 66484003
3-(3-aminoprop-1-ynyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
CID 66484649

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate?
The IUPAC name of 3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate (CID 177208422) is 3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate.
What is the SMILES notation for 3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate?
The canonical SMILES for 3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate is COc1ccncc1C#CCOS(C)(=O)=O.
What is the InChIKey of 3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate?
The InChIKey is UMEJPXUKGIQNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-14-10-5-6-11-8-9(10)4-3-7-15-16(2,12)13/h5-6,8H,7H2,1-2H3.
What are the key properties of 3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate?
3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate has a molecular weight of 241.27 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-pyridinyl)prop-2-ynyl methanesulfonate is sourced from PubChem (CID 177208422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).