[4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate

C16H12N2O4S — CID 68633724

IUPAC[4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate
SMILESCc1cc(S(=O)(=O)c2ccc(OC#N)c(C)c2)ccc1OC#N
InChIInChI=1S/C16H12N2O4S/c1-11-7-13(3-5-15(11)21-9-17)23(19,20)14-4-6-16(22-10-18)12(2)8-14/h3-8H,1-2H3
InChIKeyZUMLQHGTEDHOJI-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.86
Rot. Bonds4

About [4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate

[4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate (PubChem CID 68633724) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is [4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate.

Molecular Properties

Compound Name[4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate
PubChem CID68633724
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name[4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate
SMILESCc1cc(S(=O)(=O)c2ccc(OC#N)c(C)c2)ccc1OC#N
InChIInChI=1S/C16H12N2O4S/c1-11-7-13(3-5-15(11)21-9-17)23(19,20)14-4-6-16(22-10-18)12(2)8-14/h3-8H,1-2H3
InChIKeyZUMLQHGTEDHOJI-UHFFFAOYSA-N
XLogP2.86
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate?
The IUPAC name of [4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate (CID 68633724) is [4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate.
What is the SMILES notation for [4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate?
The canonical SMILES for [4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate is Cc1cc(S(=O)(=O)c2ccc(OC#N)c(C)c2)ccc1OC#N.
What is the InChIKey of [4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate?
The InChIKey is ZUMLQHGTEDHOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c1-11-7-13(3-5-15(11)21-9-17)23(19,20)14-4-6-16(22-10-18)12(2)8-14/h3-8H,1-2H3.
What are the key properties of [4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate?
[4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate has a molecular weight of 328.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate is sourced from PubChem (CID 68633724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).