(4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate

C11H17NO6S2 — CID 75082846

IUPAC(4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate
SMILESCS(=O)(=O)OCCCC(OS(C)(=O)=O)c1cccnc1
InChIInChI=1S/C11H17NO6S2/c1-19(13,14)17-8-4-6-11(18-20(2,15)16)10-5-3-7-12-9-10/h3,5,7,9,11H,4,6,8H2,1-2H3
InChIKeyZNIVURUYAIQACA-UHFFFAOYSA-N
MW323.39 g/mol
LogP0.86
Rot. Bonds8

About (4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate

(4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate (PubChem CID 75082846) has the molecular formula C11H17NO6S2 and a molecular weight of 323.39 g/mol. Its IUPAC name is (4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate.

Molecular Properties

Compound Name(4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate
PubChem CID75082846
Molecular FormulaC11H17NO6S2
Molecular Weight323.39 g/mol
Exact Mass323.05
IUPAC Name(4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate
SMILESCS(=O)(=O)OCCCC(OS(C)(=O)=O)c1cccnc1
InChIInChI=1S/C11H17NO6S2/c1-19(13,14)17-8-4-6-11(18-20(2,15)16)10-5-3-7-12-9-10/h3,5,7,9,11H,4,6,8H2,1-2H3
InChIKeyZNIVURUYAIQACA-UHFFFAOYSA-N
XLogP0.86
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate
CID 165036661
4-methylsulfonyl-1-pyridin-3-ylbutan-1-ol
CID 63192618
3-methylsulfonyl-1-pyridin-3-ylpropan-1-amine
CID 62602759
[7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate
CID 167164306
4-ethylsulfonyl-1-pyridin-3-ylbutan-1-ol
CID 65098166
1-pyridin-3-ylhexyl N-methylcarbamate
CID 67346880
[2-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethyl] methanesulfonate
CID 90042096
4-propan-2-yloxy-1-pyridin-3-ylbutan-1-amine
CID 21156680
(4-methoxy-1-pyridin-3-ylbutyl)hydrazine
CID 105196232
2-[3-(pyridin-3-ylmethoxy)phenoxy]ethyl methanesulfonate
CID 142737103
[4-[3-(hydroxymethyl)phenyl]-5-methylsulfonyloxypentyl] methanesulfonate
CID 101115327
3-[(3R)-1,4-dimethoxy-3-methylbutyl]pyridine
CID 177219676

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate?
The IUPAC name of (4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate (CID 75082846) is (4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate.
What is the SMILES notation for (4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate?
The canonical SMILES for (4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate is CS(=O)(=O)OCCCC(OS(C)(=O)=O)c1cccnc1.
What is the InChIKey of (4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate?
The InChIKey is ZNIVURUYAIQACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6S2/c1-19(13,14)17-8-4-6-11(18-20(2,15)16)10-5-3-7-12-9-10/h3,5,7,9,11H,4,6,8H2,1-2H3.
What are the key properties of (4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate?
(4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate has a molecular weight of 323.39 g/mol, XLogP of 0.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyloxy-4-pyridin-3-ylbutyl) methanesulfonate is sourced from PubChem (CID 75082846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).