[(1S)-1-pyridin-4-ylethyl] methanesulfonate

C8H11NO3S — CID 163739842

IUPAC[(1S)-1-pyridin-4-ylethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)c1ccncc1
InChIInChI=1S/C8H11NO3S/c1-7(12-13(2,10)11)8-3-5-9-6-4-8/h3-7H,1-2H3/t7-/m0/s1
InChIKeyNDMTYHHSZSTZLJ-ZETCQYMHSA-N
MW201.25 g/mol
LogP1.12
Rot. Bonds3

About [(1S)-1-pyridin-4-ylethyl] methanesulfonate

[(1S)-1-pyridin-4-ylethyl] methanesulfonate (PubChem CID 163739842) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is [(1S)-1-pyridin-4-ylethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-1-pyridin-4-ylethyl] methanesulfonate
PubChem CID163739842
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name[(1S)-1-pyridin-4-ylethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)c1ccncc1
InChIInChI=1S/C8H11NO3S/c1-7(12-13(2,10)11)8-3-5-9-6-4-8/h3-7H,1-2H3/t7-/m0/s1
InChIKeyNDMTYHHSZSTZLJ-ZETCQYMHSA-N
XLogP1.12
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-phenylethyl] methanesulfonate
CID 59868703
1-(4-tert-butylphenyl)ethyl methanesulfonate
CID 102620879
1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate
CID 140988760
1-[4-(3,4-dichlorophenyl)phenyl]ethyl methanesulfonate
CID 54060032
O-(1-pyridin-4-ylethyl)hydroxylamine
CID 102548796
[(1S)-1-pyridin-2-ylethyl] methanesulfonate
CID 11790238
4-[methylsulfonyl(phenyl)methyl]pyridine
CID 11543303
2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid
CID 174364561
1-pyridin-4-ylethyl N-methylmethanimidate
CID 143270127
4-(3-bromo-4-methyl-4-methylsulfonylpentan-2-yl)pyridine
CID 66453084
(1R)-1-pyridin-4-ylethanethiol
CID 92977193
3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 81410572

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-4-ylethyl] methanesulfonate?
The IUPAC name of [(1S)-1-pyridin-4-ylethyl] methanesulfonate (CID 163739842) is [(1S)-1-pyridin-4-ylethyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-pyridin-4-ylethyl] methanesulfonate?
The canonical SMILES for [(1S)-1-pyridin-4-ylethyl] methanesulfonate is C[C@H](OS(C)(=O)=O)c1ccncc1.
What is the InChIKey of [(1S)-1-pyridin-4-ylethyl] methanesulfonate?
The InChIKey is NDMTYHHSZSTZLJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-7(12-13(2,10)11)8-3-5-9-6-4-8/h3-7H,1-2H3/t7-/m0/s1.
What are the key properties of [(1S)-1-pyridin-4-ylethyl] methanesulfonate?
[(1S)-1-pyridin-4-ylethyl] methanesulfonate has a molecular weight of 201.25 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-pyridin-4-ylethyl] methanesulfonate is sourced from PubChem (CID 163739842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).