2-[4-cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid

C20H17NO5S — CID 56595442

IUPAC2-[4-cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCCCS(=O)(=O)c1cccc(C#Cc2cc(C#N)ccc2OCC(=O)O)c1
InChIInChI=1S/C20H17NO5S/c1-2-10-27(24,25)18-5-3-4-15(12-18)6-8-17-11-16(13-21)7-9-19(17)26-14-20(22)23/h3-5,7,9,11-12H,2,10,14H2,1H3,(H,22,23)
InChIKeyIRBVLHSXJNGRRD-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.61
Rot. Bonds6

About 2-[4-cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid

2-[4-cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid (PubChem CID 56595442) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[4-cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
PubChem CID56595442
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Name2-[4-cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCCCS(=O)(=O)c1cccc(C#Cc2cc(C#N)ccc2OCC(=O)O)c1
InChIInChI=1S/C20H17NO5S/c1-2-10-27(24,25)18-5-3-4-15(12-18)6-8-17-11-16(13-21)7-9-19(17)26-14-20(22)23/h3-5,7,9,11-12H,2,10,14H2,1H3,(H,22,23)
InChIKeyIRBVLHSXJNGRRD-UHFFFAOYSA-N
XLogP2.61
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 53359023
2-(2-Hydroxy-3-((4-methylphenyl)sulfonyl)propoxy)benzonitrile
CID 4315612
2-(5-Ethyl-4''-(methylsulfonyl)biphenyl-2-yloxy)acetic acid
CID 9884103
2-(4-{[(2E)-3-cyano-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}-2-methylphenoxy)acetic acid
CID 11316534
[(1-{[3-(Propylsulfonyl)phenyl]ethynyl}-2-naphthyl)oxy]acetic acid
CID 46865201
2-[4-Cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
CID 46866265
2-[4-Fluoro-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46866377
2-(3''-(Ethylsulfonyl)-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 54587656
2-[2-[2-(3-Propylsulfonylphenyl)ethynyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 56595440
(4-Cyano-2-{[2-methyl-5-(propylsulfonyl)phenyl]ethynyl}phenoxy)acetic acid
CID 56595443
2-[3-Phenyl-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 57393949
2-[3-(Benzenesulfonyl)-2-hydroxypropoxy]benzonitrile
CID 3251179

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid (CID 56595442) is 2-[4-cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid is CCCS(=O)(=O)c1cccc(C#Cc2cc(C#N)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The InChIKey is IRBVLHSXJNGRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S/c1-2-10-27(24,25)18-5-3-4-15(12-18)6-8-17-11-16(13-21)7-9-19(17)26-14-20(22)23/h3-5,7,9,11-12H,2,10,14H2,1H3,(H,22,23).
What are the key properties of 2-[4-cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
2-[4-cyano-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid has a molecular weight of 383.43 g/mol, XLogP of 2.61, 6 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-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56595442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).