3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid

C12H12FNO4S — CID 107881372

IUPAC3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H12FNO4S/c1-8(4-12(15)16)19(17,18)7-9-2-3-11(13)10(5-9)6-14/h2-3,5,8H,4,7H2,1H3,(H,15,16)
InChIKeyWXDHAMIAJBAFFJ-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.48
Rot. Bonds5

About 3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid

3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid (PubChem CID 107881372) has the molecular formula C12H12FNO4S and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid
PubChem CID107881372
Molecular FormulaC12H12FNO4S
Molecular Weight285.30 g/mol
Exact Mass285.05
IUPAC Name3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)Cc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H12FNO4S/c1-8(4-12(15)16)19(17,18)7-9-2-3-11(13)10(5-9)6-14/h2-3,5,8H,4,7H2,1H3,(H,15,16)
InChIKeyWXDHAMIAJBAFFJ-UHFFFAOYSA-N
XLogP1.48
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid
CID 107936552
3-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanoic acid
CID 118047075
2-[(3-cyano-4-fluorophenyl)methyl-methylamino]propanoic acid
CID 107882902
2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid
CID 107885678
2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile
CID 114013651
2-[(3,4-difluorophenyl)methylsulfonyl]propan-1-amine
CID 82935441
5-(3-cyanobutanoyl)-2-fluorobenzonitrile
CID 107936487
methyl 2-bromo-3-(3-cyano-4-fluorophenyl)propanoate
CID 62393757
4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile
CID 106794559
2-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]benzonitrile
CID 103758717
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873
2-[N-[(3-cyano-4-fluorophenyl)methyl]anilino]acetic acid
CID 107882880

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid?
The IUPAC name of 3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid (CID 107881372) is 3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid.
What is the SMILES notation for 3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid?
The canonical SMILES for 3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid is CC(CC(=O)O)S(=O)(=O)Cc1ccc(F)c(C#N)c1.
What is the InChIKey of 3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid?
The InChIKey is WXDHAMIAJBAFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4S/c1-8(4-12(15)16)19(17,18)7-9-2-3-11(13)10(5-9)6-14/h2-3,5,8H,4,7H2,1H3,(H,15,16).
What are the key properties of 3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid?
3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid has a molecular weight of 285.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid is sourced from PubChem (CID 107881372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).