(3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate

C14H15NO4S — CID 87551822

IUPAC(3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate
SMILESCOc1cccnc1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15NO4S/c1-11-5-7-12(8-6-11)20(16,17)19-10-13-14(18-2)4-3-9-15-13/h3-9H,10H2,1-2H3
InChIKeyHSZVTXIAOYFDLB-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.30
Rot. Bonds5

About (3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate

(3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate (PubChem CID 87551822) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is (3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate
PubChem CID87551822
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name(3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate
SMILESCOc1cccnc1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15NO4S/c1-11-5-7-12(8-6-11)20(16,17)19-10-13-14(18-2)4-3-9-15-13/h3-9H,10H2,1-2H3
InChIKeyHSZVTXIAOYFDLB-UHFFFAOYSA-N
XLogP2.30
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate
CID 170902191
2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate
CID 86609999
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
quinolin-4-ylmethyl 4-methylbenzenesulfonate
CID 171784161
(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
CID 144959689
(3-methoxy-2-pyridinyl)methanamine
CID 45079526
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
8-pyridin-2-yloxyoctyl 4-methylbenzenesulfonate
CID 22675427
2-(3-methoxy-2-pyridinyl)acetic acid
CID 53411457
2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate
CID 71573480

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate (CID 87551822) is (3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate is COc1cccnc1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate?
The InChIKey is HSZVTXIAOYFDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-11-5-7-12(8-6-11)20(16,17)19-10-13-14(18-2)4-3-9-15-13/h3-9H,10H2,1-2H3.
What are the key properties of (3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate?
(3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate has a molecular weight of 293.34 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87551822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).