(4-cyanophenyl) 4-ethynylbenzenesulfonate

C15H9NO3S — CID 154972106

IUPAC(4-cyanophenyl) 4-ethynylbenzenesulfonate
SMILESC#Cc1ccc(S(=O)(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H9NO3S/c1-2-12-5-9-15(10-6-12)20(17,18)19-14-7-3-13(11-16)4-8-14/h1,3-10H
InChIKeyMKNMIEMYZQFXOQ-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.31
Rot. Bonds3

About (4-cyanophenyl) 4-ethynylbenzenesulfonate

(4-cyanophenyl) 4-ethynylbenzenesulfonate (PubChem CID 154972106) has the molecular formula C15H9NO3S and a molecular weight of 283.31 g/mol. Its IUPAC name is (4-cyanophenyl) 4-ethynylbenzenesulfonate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-ethynylbenzenesulfonate
PubChem CID154972106
Molecular FormulaC15H9NO3S
Molecular Weight283.31 g/mol
Exact Mass283.03
IUPAC Name(4-cyanophenyl) 4-ethynylbenzenesulfonate
SMILESC#Cc1ccc(S(=O)(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H9NO3S/c1-2-12-5-9-15(10-6-12)20(17,18)19-14-7-3-13(11-16)4-8-14/h1,3-10H
InChIKeyMKNMIEMYZQFXOQ-UHFFFAOYSA-N
XLogP2.31
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53371959
(3,4-dimethyl-2-oxochromen-7-yl) 4-cyanobenzenesulfonate
CID 13309315
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-cyanobenzenesulfonate
CID 24622330
[4-(furan-2-carbonylamino)phenyl] 4-cyanobenzenesulfonate
CID 30325925
(4-cyanophenyl) 2,4,5-trichlorobenzenesulfonate
CID 2725580
ethyl 4-cyanobenzenesulfonate
CID 10878452
(2,4-dichlorophenyl) 4-cyanobenzenesulfonate
CID 2805763
(4-cyanophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526965
(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
CID 2804187
[3-(1-methylpiperidine-4-carbonyl)phenyl] 4-cyanobenzenesulfonate
CID 23499279
4-ethynylbenzenesulfonamide
CID 87926741
(4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 46633507

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-ethynylbenzenesulfonate?
The IUPAC name of (4-cyanophenyl) 4-ethynylbenzenesulfonate (CID 154972106) is (4-cyanophenyl) 4-ethynylbenzenesulfonate.
What is the SMILES notation for (4-cyanophenyl) 4-ethynylbenzenesulfonate?
The canonical SMILES for (4-cyanophenyl) 4-ethynylbenzenesulfonate is C#Cc1ccc(S(=O)(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-ethynylbenzenesulfonate?
The InChIKey is MKNMIEMYZQFXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO3S/c1-2-12-5-9-15(10-6-12)20(17,18)19-14-7-3-13(11-16)4-8-14/h1,3-10H.
What are the key properties of (4-cyanophenyl) 4-ethynylbenzenesulfonate?
(4-cyanophenyl) 4-ethynylbenzenesulfonate has a molecular weight of 283.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-ethynylbenzenesulfonate is sourced from PubChem (CID 154972106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).