[3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate

C17H15NO5S — CID 87297743

IUPAC[3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(COC(=O)CC#N)c2)cc1
InChIInChI=1S/C17H15NO5S/c1-13-5-7-16(8-6-13)24(20,21)23-15-4-2-3-14(11-15)12-22-17(19)9-10-18/h2-8,11H,9,12H2,1H3
InChIKeyVUOIZRUPMPNZPV-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.72
Rot. Bonds6

About [3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate

[3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate (PubChem CID 87297743) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is [3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate.

Molecular Properties

Compound Name[3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate
PubChem CID87297743
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name[3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(COC(=O)CC#N)c2)cc1
InChIInChI=1S/C17H15NO5S/c1-13-5-7-16(8-6-13)24(20,21)23-15-4-2-3-14(11-15)12-22-17(19)9-10-18/h2-8,11H,9,12H2,1H3
InChIKeyVUOIZRUPMPNZPV-UHFFFAOYSA-N
XLogP2.72
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587
[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330
benzyl 2-cyanoacetate
CID 560818
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
[3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
CID 23034261
benzyl 3-acetamido-2-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297577
[4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate
CID 15361604
ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 87296983
1-O-benzyl 5-O-tert-butyl 2-amino-3-[3-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87297046
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
(3-methylphenyl)methyl 3-cyanopropanoate
CID 94254861

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate?
The IUPAC name of [3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate (CID 87297743) is [3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate.
What is the SMILES notation for [3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate?
The canonical SMILES for [3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate is Cc1ccc(S(=O)(=O)Oc2cccc(COC(=O)CC#N)c2)cc1.
What is the InChIKey of [3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate?
The InChIKey is VUOIZRUPMPNZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-13-5-7-16(8-6-13)24(20,21)23-15-4-2-3-14(11-15)12-22-17(19)9-10-18/h2-8,11H,9,12H2,1H3.
What are the key properties of [3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate?
[3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate has a molecular weight of 345.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)sulfonyloxyphenyl]methyl 2-cyanoacetate is sourced from PubChem (CID 87297743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).