[4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate

C16H13N3O4S — CID 159841173

IUPAC[4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(-c3ncncn3)cc2)cc1
InChIInChI=1S/C16H13N3O4S/c1-22-13-6-8-15(9-7-13)24(20,21)23-14-4-2-12(3-5-14)16-18-10-17-11-19-16/h2-11H,1H3
InChIKeyNORRFMUGCCPCLG-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.31
Rot. Bonds5

About [4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate

[4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate (PubChem CID 159841173) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is [4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate
PubChem CID159841173
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name[4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(-c3ncncn3)cc2)cc1
InChIInChI=1S/C16H13N3O4S/c1-22-13-6-8-15(9-7-13)24(20,21)23-14-4-2-12(3-5-14)16-18-10-17-11-19-16/h2-11H,1H3
InChIKeyNORRFMUGCCPCLG-UHFFFAOYSA-N
XLogP2.31
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methoxyphenyl)isoquinolin-4-yl] 4-methoxybenzenesulfonate
CID 102229164
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
CID 20811096
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 4-(2-methoxyethoxy)-3-methylbenzenesulfonate
CID 55639110
(4-methoxyphenoxy)-(4-methoxyphenyl)-oxo-sulfanylidene-λ6-sulfane
CID 102121635
ethane;1-methoxy-4-(4-methylsulfonylphenyl)benzene
CID 178021932
2,4,6-tris[4-(4-methoxyphenyl)phenyl]-1,3,5-triazine
CID 20652062
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
(4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate
CID 54523118
magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate
CID 167343884
[3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate
CID 23726441

Frequently Asked Questions

What is the IUPAC name of [4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate (CID 159841173) is [4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc(-c3ncncn3)cc2)cc1.
What is the InChIKey of [4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate?
The InChIKey is NORRFMUGCCPCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-22-13-6-8-15(9-7-13)24(20,21)23-14-4-2-12(3-5-14)16-18-10-17-11-19-16/h2-11H,1H3.
What are the key properties of [4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate?
[4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate has a molecular weight of 343.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,5-triazin-2-yl)phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 159841173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).