[cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate

C22H19NO6S2 — CID 87354246

IUPAC[cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C#N)(OS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H19NO6S2/c1-17-8-12-20(13-9-17)30(24,25)28-22(16-23,19-6-4-3-5-7-19)29-31(26,27)21-14-10-18(2)11-15-21/h3-15H,1-2H3
InChIKeyLBDUVEHLYTYSAO-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.79
Rot. Bonds7

About [cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate

[cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate (PubChem CID 87354246) has the molecular formula C22H19NO6S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is [cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate
PubChem CID87354246
Molecular FormulaC22H19NO6S2
Molecular Weight457.53 g/mol
Exact Mass457.07
IUPAC Name[cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C#N)(OS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H19NO6S2/c1-17-8-12-20(13-9-17)30(24,25)28-22(16-23,19-6-4-3-5-7-19)29-31(26,27)21-14-10-18(2)11-15-21/h3-15H,1-2H3
InChIKeyLBDUVEHLYTYSAO-UHFFFAOYSA-N
XLogP3.79
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
CID 19700284
[1-(methylamino)-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate
CID 174579551
CID 172832432
CID 172832432
benzyl 2-amino-2-(4-methylphenyl)sulfonyloxy-2-phenylacetate
CID 57244758
ethyl 3,3-dimethyl-2-(4-methylphenyl)sulfonyloxy-2-phenylbutanoate
CID 141263651
2-phenylpropan-2-yl 2-methyl-2-(4-methylphenyl)sulfonyloxy-3-oxobutanoate
CID 139700681
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
CID 22495477
[(2R,3R)-3-cyano-2-hydroxy-4-trityloxybutyl] 4-methylbenzenesulfonate
CID 10918441
N-(1-cyano-1-phenylbutyl)-4-methylbenzenesulfonamide
CID 135070539
[2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid
CID 87815465
3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425

Frequently Asked Questions

What is the IUPAC name of [cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate?
The IUPAC name of [cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate (CID 87354246) is [cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C#N)(OS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of [cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate?
The InChIKey is LBDUVEHLYTYSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6S2/c1-17-8-12-20(13-9-17)30(24,25)28-22(16-23,19-6-4-3-5-7-19)29-31(26,27)21-14-10-18(2)11-15-21/h3-15H,1-2H3.
What are the key properties of [cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate?
[cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate has a molecular weight of 457.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(4-methylphenyl)sulfonyloxy-phenylmethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87354246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).