3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate

C18H19NO5S — CID 141419152

IUPAC3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate
SMILESCOc1ccc(C#N)cc1OCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO5S/c1-14-4-7-16(8-5-14)25(20,21)24-11-3-10-23-18-12-15(13-19)6-9-17(18)22-2/h4-9,12H,3,10-11H2,1-2H3
InChIKeyWOTLBHNYFCZCBH-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.05
Rot. Bonds8

About 3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate

3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate (PubChem CID 141419152) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate
PubChem CID141419152
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate
SMILESCOc1ccc(C#N)cc1OCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO5S/c1-14-4-7-16(8-5-14)25(20,21)24-11-3-10-23-18-12-15(13-19)6-9-17(18)22-2/h4-9,12H,3,10-11H2,1-2H3
InChIKeyWOTLBHNYFCZCBH-UHFFFAOYSA-N
XLogP3.05
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-4-methoxybenzonitrile
CID 147818177
4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate
CID 86222074
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
4-methoxy-3-[2-(4-phenylphenoxy)ethoxy]benzonitrile
CID 20992555
4-(4-methylphenyl)but-3-ynyl 4-methylbenzenesulfonate
CID 13204855
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-methoxy-3-(3-morpholin-4-ylpropoxy)benzonitrile
CID 10356088
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173
(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate
CID 26942342

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate (CID 141419152) is 3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate is COc1ccc(C#N)cc1OCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate?
The InChIKey is WOTLBHNYFCZCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-14-4-7-16(8-5-14)25(20,21)24-11-3-10-23-18-12-15(13-19)6-9-17(18)22-2/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate?
3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate has a molecular weight of 361.42 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 141419152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).