(6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate

C17H13ClN2O3S — CID 110272723

IUPAC(6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(Cl)nnc2-c2ccccc2)cc1
InChIInChI=1S/C17H13ClN2O3S/c1-12-7-9-14(10-8-12)24(21,22)23-15-11-16(18)19-20-17(15)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyFUGQPTTZSOFRIM-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.87
Rot. Bonds4

About (6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate

(6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate (PubChem CID 110272723) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is (6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate
PubChem CID110272723
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name(6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(Cl)nnc2-c2ccccc2)cc1
InChIInChI=1S/C17H13ClN2O3S/c1-12-7-9-14(10-8-12)24(21,22)23-15-11-16(18)19-20-17(15)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyFUGQPTTZSOFRIM-UHFFFAOYSA-N
XLogP3.87
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate
CID 132606617
(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
CID 22726286
[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 126083256
(6-chloro-3-phenylpyridazin-4-yl) propan-2-ylsulfanylformate
CID 13279442
CID 172832432
CID 172832432
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
(2,4-dimethylphenyl) 4-chlorobenzenesulfonate
CID 21210270
(3-fluoro-4-phenylphenyl) 4-methylbenzenesulfonate
CID 3728544
(2-phenylsulfanylphenyl) 4-methylbenzenesulfonate
CID 15353627
[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 22572312
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate (CID 110272723) is (6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(Cl)nnc2-c2ccccc2)cc1.
What is the InChIKey of (6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate?
The InChIKey is FUGQPTTZSOFRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-12-7-9-14(10-8-12)24(21,22)23-15-11-16(18)19-20-17(15)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of (6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate?
(6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate has a molecular weight of 360.82 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-phenylpyridazin-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 110272723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).