2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid

C10H6F3NO3S — CID 118816556

IUPAC2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid
SMILESN#Cc1cc(S)c(CC(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C10H6F3NO3S/c11-10(12,13)17-7-1-5(3-9(15)16)8(18)2-6(7)4-14/h1-2,18H,3H2,(H,15,16)
InChIKeyHVYKWFWQEVVJAD-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.37
Rot. Bonds3

About 2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid

2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 118816556) has the molecular formula C10H6F3NO3S and a molecular weight of 277.22 g/mol. Its IUPAC name is 2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid
PubChem CID118816556
Molecular FormulaC10H6F3NO3S
Molecular Weight277.22 g/mol
Exact Mass277.00
IUPAC Name2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid
SMILESN#Cc1cc(S)c(CC(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C10H6F3NO3S/c11-10(12,13)17-7-1-5(3-9(15)16)8(18)2-6(7)4-14/h1-2,18H,3H2,(H,15,16)
InChIKeyHVYKWFWQEVVJAD-UHFFFAOYSA-N
XLogP2.37
TPSA70.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-cyano-5-methyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743465
ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134643367
2-[2-amino-6-cyano-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 133094812
4-cyano-3-(trifluoromethoxy)benzoyl chloride
CID 171028559
4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028569
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198
2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid
CID 134629917
2-[3-cyano-6-ethyl-2-(trifluoromethoxy)phenyl]acetic acid
CID 135743047
2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 135743043
2-[5-cyano-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 133095484
9-(dicyanomethylidene)-3,6-bis(trifluoromethoxy)fluorene-2,7-dicarbonitrile
CID 146535611
ethyl 2-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651248

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid (CID 118816556) is 2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid is N#Cc1cc(S)c(CC(=O)O)cc1OC(F)(F)F.
What is the InChIKey of 2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is HVYKWFWQEVVJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3S/c11-10(12,13)17-7-1-5(3-9(15)16)8(18)2-6(7)4-14/h1-2,18H,3H2,(H,15,16).
What are the key properties of 2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid?
2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 277.22 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 118816556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).