[4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate

C18H16N2O5S2 — CID 19759091

IUPAC[4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)Cc3cccnn3)cc2)cc1
InChIInChI=1S/C18H16N2O5S2/c1-14-4-8-18(9-5-14)27(23,24)25-16-6-10-17(11-7-16)26(21,22)13-15-3-2-12-19-20-15/h2-12H,13H2,1H3
InChIKeyNZMNJECHCDENCW-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.53
Rot. Bonds6

About [4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate

[4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 19759091) has the molecular formula C18H16N2O5S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is [4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate
PubChem CID19759091
Molecular FormulaC18H16N2O5S2
Molecular Weight404.47 g/mol
Exact Mass404.05
IUPAC Name[4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)Cc3cccnn3)cc2)cc1
InChIInChI=1S/C18H16N2O5S2/c1-14-4-8-18(9-5-14)27(23,24)25-16-6-10-17(11-7-16)26(21,22)13-15-3-2-12-19-20-15/h2-12H,13H2,1H3
InChIKeyNZMNJECHCDENCW-UHFFFAOYSA-N
XLogP2.53
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.53
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

(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
magnesium;pyridin-4-yl 4-methylbenzenesulfonate;sulfate
CID 167343884
3-[(4-methylphenyl)sulfonylmethyl]pyridine
CID 14062684
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-methylbenzenesulfonate
CID 54756706
N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 158855514
[4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate
CID 57230853
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 87297484

Frequently Asked Questions

What is the IUPAC name of [4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate (CID 19759091) is [4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)Cc3cccnn3)cc2)cc1.
What is the InChIKey of [4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is NZMNJECHCDENCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S2/c1-14-4-8-18(9-5-14)27(23,24)25-16-6-10-17(11-7-16)26(21,22)13-15-3-2-12-19-20-15/h2-12H,13H2,1H3.
What are the key properties of [4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate?
[4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 404.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 19759091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).