(4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate

C17H17NO4S — CID 51557366

IUPAC(4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate
SMILESCCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C17H17NO4S/c1-4-21-16-10-14(11-18)6-7-15(16)22-23(19,20)17-8-5-12(2)9-13(17)3/h5-10H,4H2,1-3H3
InChIKeyZOANAKQZNWQNPB-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.34
Rot. Bonds5

About (4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate

(4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate (PubChem CID 51557366) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate
PubChem CID51557366
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate
SMILESCCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C17H17NO4S/c1-4-21-16-10-14(11-18)6-7-15(16)22-23(19,20)17-8-5-12(2)9-13(17)3/h5-10H,4H2,1-3H3
InChIKeyZOANAKQZNWQNPB-UHFFFAOYSA-N
XLogP3.34
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate
CID 51169722
(4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate
CID 55559355
(4-cyano-2-ethoxyphenyl) benzenesulfonate
CID 51169709
(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 55386916
(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate
CID 26942342
4-cyano-2-ethoxybenzenesulfonyl chloride
CID 151954691
3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173
methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate
CID 55515761
(2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate
CID 166404804
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
CID 2974964
(2R)-2-(4-cyano-2-ethoxyphenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 8939166
5-cyano-2-ethoxybenzoic acid
CID 51712745

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate (CID 51557366) is (4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate is CCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate?
The InChIKey is ZOANAKQZNWQNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-4-21-16-10-14(11-18)6-7-15(16)22-23(19,20)17-8-5-12(2)9-13(17)3/h5-10H,4H2,1-3H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate?
(4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate has a molecular weight of 331.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 51557366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).