(2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate

C16H13NO5S — CID 166404804

IUPAC(2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(C#N)cc2C)c(C=O)c1
InChIInChI=1S/C16H13NO5S/c1-11-7-12(9-17)3-6-16(11)23(19,20)22-15-5-4-14(21-2)8-13(15)10-18/h3-8,10H,1-2H3
InChIKeyCKIUCVSCSKEJGA-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.46
Rot. Bonds5

About (2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate

(2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate (PubChem CID 166404804) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is (2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate
PubChem CID166404804
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name(2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(C#N)cc2C)c(C=O)c1
InChIInChI=1S/C16H13NO5S/c1-11-7-12(9-17)3-6-16(11)23(19,20)22-15-5-4-14(21-2)8-13(15)10-18/h3-8,10H,1-2H3
InChIKeyCKIUCVSCSKEJGA-UHFFFAOYSA-N
XLogP2.46
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
CID 2804187
(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate
CID 26942342
3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 43213407
(4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate
CID 51557366
2-formyl-4-methoxybenzenesulfonamide
CID 102084002
ethane;4-(2-formyl-4-methylphenoxy)benzonitrile
CID 143820055
4-cyano-N,N,2-trimethylbenzenesulfonamide
CID 103688766
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
4-(4-methoxy-2-methylanilino)-3-methylbenzonitrile
CID 55129912
(4-cyano-2-methoxyphenyl) 2-nitrobenzenesulfonate
CID 26942322
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588
4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278

Frequently Asked Questions

What is the IUPAC name of (2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate?
The IUPAC name of (2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate (CID 166404804) is (2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate.
What is the SMILES notation for (2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate?
The canonical SMILES for (2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate is COc1ccc(OS(=O)(=O)c2ccc(C#N)cc2C)c(C=O)c1.
What is the InChIKey of (2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate?
The InChIKey is CKIUCVSCSKEJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-11-7-12(9-17)3-6-16(11)23(19,20)22-15-5-4-14(21-2)8-13(15)10-18/h3-8,10H,1-2H3.
What are the key properties of (2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate?
(2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate has a molecular weight of 331.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-4-methoxyphenyl) 4-cyano-2-methylbenzenesulfonate is sourced from PubChem (CID 166404804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).