(6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate

C14H13NO4S — CID 90419545

IUPAC(6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cccc(C=O)n2)cc1
InChIInChI=1S/C14H13NO4S/c1-11-5-7-14(8-6-11)20(17,18)19-10-13-4-2-3-12(9-16)15-13/h2-9H,10H2,1H3
InChIKeyVWQQMBJKUVADRV-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.11
Rot. Bonds5

About (6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate

(6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate (PubChem CID 90419545) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is (6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate
PubChem CID90419545
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name(6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cccc(C=O)n2)cc1
InChIInChI=1S/C14H13NO4S/c1-11-5-7-14(8-6-11)20(17,18)19-10-13-4-2-3-12(9-16)15-13/h2-9H,10H2,1H3
InChIKeyVWQQMBJKUVADRV-UHFFFAOYSA-N
XLogP2.11
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl)methyl 4-methylbenzenesulfonate
CID 22244921
[3-(trimethylsilyloxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 91257186
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
[6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate
CID 10401461
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate
CID 22315066
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
(5-methyl-1,3-oxazol-4-yl)methyl 4-methylbenzenesulfonate
CID 170902191
(3-methoxy-2-pyridinyl)methyl 4-methylbenzenesulfonate
CID 87551822
(2,4-diaminopyrimidin-5-yl)methyl 4-methylbenzenesulfonate
CID 54346153
quinolin-4-ylmethyl 4-methylbenzenesulfonate
CID 171784161

Frequently Asked Questions

What is the IUPAC name of (6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate (CID 90419545) is (6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2cccc(C=O)n2)cc1.
What is the InChIKey of (6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate?
The InChIKey is VWQQMBJKUVADRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-11-5-7-14(8-6-11)20(17,18)19-10-13-4-2-3-12(9-16)15-13/h2-9H,10H2,1H3.
What are the key properties of (6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate?
(6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate has a molecular weight of 291.33 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 90419545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).