1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate

C9H13NO4S — CID 131853710

IUPAC1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate
SMILESCOc1ncccc1C(C)OS(C)(=O)=O
InChIInChI=1S/C9H13NO4S/c1-7(14-15(3,11)12)8-5-4-6-10-9(8)13-2/h4-7H,1-3H3
InChIKeyZMTDTOHLPNLMIA-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.13
Rot. Bonds4

About 1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate

1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate (PubChem CID 131853710) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate.

Molecular Properties

Compound Name1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate
PubChem CID131853710
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate
SMILESCOc1ncccc1C(C)OS(C)(=O)=O
InChIInChI=1S/C9H13NO4S/c1-7(14-15(3,11)12)8-5-4-6-10-9(8)13-2/h4-7H,1-3H3
InChIKeyZMTDTOHLPNLMIA-UHFFFAOYSA-N
XLogP1.13
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methoxy-3-propan-2-ylpyridine
CID 155741549
2-methoxy-3-[(2R)-3-methylbutan-2-yl]pyridine
CID 176962095
(1R)-1-(2-methoxy-3-pyridinyl)-N-methylethanamine
CID 55276659
3-butan-2-yl-2-methoxypyridine
CID 130368185
(2-methoxy-3-pyridinyl) methanesulfonate
CID 130831451
[(1S)-1-pyridin-2-ylethyl] methanesulfonate
CID 11790238
1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-ol
CID 105082597
N-(2-methoxy-3-pyridinyl)propane-2-sulfonamide
CID 62998946
1-amino-1-(2-methoxy-3-pyridinyl)propan-2-ol
CID 55292838
[1-(2-methoxy-3-pyridinyl)-2-methylsulfanyl-2-oxoethyl] acetate
CID 13052057
[(1S)-1-pyridin-4-ylethyl] methanesulfonate
CID 163739842
2,3-dihydroxy-3-(2-methoxy-3-pyridinyl)propanoic acid
CID 170823762

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate?
The IUPAC name of 1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate (CID 131853710) is 1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate.
What is the SMILES notation for 1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate?
The canonical SMILES for 1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate is COc1ncccc1C(C)OS(C)(=O)=O.
What is the InChIKey of 1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate?
The InChIKey is ZMTDTOHLPNLMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-7(14-15(3,11)12)8-5-4-6-10-9(8)13-2/h4-7H,1-3H3.
What are the key properties of 1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate?
1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate has a molecular weight of 231.27 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate is sourced from PubChem (CID 131853710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).