2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid

C19H19NO5S — CID 70673117

IUPAC2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid
SMILESCCCS(=O)(=O)c1ccc(C)c(-c2cc(C#N)ccc2OCC(=O)O)c1
InChIInChI=1S/C19H19NO5S/c1-3-8-26(23,24)15-6-4-13(2)16(10-15)17-9-14(11-20)5-7-18(17)25-12-19(21)22/h4-7,9-10H,3,8,12H2,1-2H3,(H,21,22)
InChIKeyFJVTZSRONSHXSV-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.18
Rot. Bonds7

About 2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid

2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid (PubChem CID 70673117) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid
PubChem CID70673117
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid
SMILESCCCS(=O)(=O)c1ccc(C)c(-c2cc(C#N)ccc2OCC(=O)O)c1
InChIInChI=1S/C19H19NO5S/c1-3-8-26(23,24)15-6-4-13(2)16(10-15)17-9-14(11-20)5-7-18(17)25-12-19(21)22/h4-7,9-10H,3,8,12H2,1-2H3,(H,21,22)
InChIKeyFJVTZSRONSHXSV-UHFFFAOYSA-N
XLogP3.18
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid
CID 46866075
2-[5-chloro-2-(methoxymethoxy)phenyl]-1-methyl-4-propylsulfonylbenzene
CID 70673255
2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11210307
2-[[6-methyl-2-[2-(3-propylsulfonylphenyl)ethynyl]-3-pyridinyl]oxy]acetic acid
CID 46866077
2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid
CID 70673336
2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 53359023
2-(4-cyano-2-propan-2-ylphenoxy)acetic acid
CID 126600902
4-propylsulfonylbenzene-1,2-dicarbonitrile
CID 91807711
2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid
CID 70673380
2-(4-propylsulfonylanilino)oxyacetic acid
CID 113498190
2-(4-cyano-2-cyclopropylphenoxy)acetic acid
CID 118394569
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid (CID 70673117) is 2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid is CCCS(=O)(=O)c1ccc(C)c(-c2cc(C#N)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid?
The InChIKey is FJVTZSRONSHXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-3-8-26(23,24)15-6-4-13(2)16(10-15)17-9-14(11-20)5-7-18(17)25-12-19(21)22/h4-7,9-10H,3,8,12H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid?
2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid has a molecular weight of 373.43 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid is sourced from PubChem (CID 70673117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).