pyridin-2-ylmethyl 4-methylbenzenesulfonate

C13H13NO3S — CID 9179341

IUPACpyridin-2-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccccn2)cc1
InChIInChI=1S/C13H13NO3S/c1-11-5-7-13(8-6-11)18(15,16)17-10-12-4-2-3-9-14-12/h2-9H,10H2,1H3
InChIKeyYCWRZEKTBDOZSQ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.30
Rot. Bonds4

About pyridin-2-ylmethyl 4-methylbenzenesulfonate

pyridin-2-ylmethyl 4-methylbenzenesulfonate (PubChem CID 9179341) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is pyridin-2-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 4-methylbenzenesulfonate
PubChem CID9179341
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Namepyridin-2-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccccn2)cc1
InChIInChI=1S/C13H13NO3S/c1-11-5-7-13(8-6-11)18(15,16)17-10-12-4-2-3-9-14-12/h2-9H,10H2,1H3
InChIKeyYCWRZEKTBDOZSQ-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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 pyridin-2-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of pyridin-2-ylmethyl 4-methylbenzenesulfonate (CID 9179341) is pyridin-2-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for pyridin-2-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for pyridin-2-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccccn2)cc1.
What is the InChIKey of pyridin-2-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is YCWRZEKTBDOZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-11-5-7-13(8-6-11)18(15,16)17-10-12-4-2-3-9-14-12/h2-9H,10H2,1H3.
What are the key properties of pyridin-2-ylmethyl 4-methylbenzenesulfonate?
pyridin-2-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 263.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 9179341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).