(3-pyridin-4-ylphenyl)methyl methanesulfonate

C13H13NO3S — CID 86634122

IUPAC(3-pyridin-4-ylphenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(-c2ccncc2)c1
InChIInChI=1S/C13H13NO3S/c1-18(15,16)17-10-11-3-2-4-13(9-11)12-5-7-14-8-6-12/h2-9H,10H2,1H3
InChIKeyCYHDYPHINFKZHD-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.22
Rot. Bonds4

About (3-pyridin-4-ylphenyl)methyl methanesulfonate

(3-pyridin-4-ylphenyl)methyl methanesulfonate (PubChem CID 86634122) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is (3-pyridin-4-ylphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(3-pyridin-4-ylphenyl)methyl methanesulfonate
PubChem CID86634122
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name(3-pyridin-4-ylphenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(-c2ccncc2)c1
InChIInChI=1S/C13H13NO3S/c1-18(15,16)17-10-11-3-2-4-13(9-11)12-5-7-14-8-6-12/h2-9H,10H2,1H3
InChIKeyCYHDYPHINFKZHD-UHFFFAOYSA-N
XLogP2.22
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of (3-pyridin-4-ylphenyl)methyl methanesulfonate?
The IUPAC name of (3-pyridin-4-ylphenyl)methyl methanesulfonate (CID 86634122) is (3-pyridin-4-ylphenyl)methyl methanesulfonate.
What is the SMILES notation for (3-pyridin-4-ylphenyl)methyl methanesulfonate?
The canonical SMILES for (3-pyridin-4-ylphenyl)methyl methanesulfonate is CS(=O)(=O)OCc1cccc(-c2ccncc2)c1.
What is the InChIKey of (3-pyridin-4-ylphenyl)methyl methanesulfonate?
The InChIKey is CYHDYPHINFKZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-18(15,16)17-10-11-3-2-4-13(9-11)12-5-7-14-8-6-12/h2-9H,10H2,1H3.
What are the key properties of (3-pyridin-4-ylphenyl)methyl methanesulfonate?
(3-pyridin-4-ylphenyl)methyl methanesulfonate has a molecular weight of 263.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-4-ylphenyl)methyl methanesulfonate is sourced from PubChem (CID 86634122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).