(E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid

C10H8F3NO4S — CID 104781473

IUPAC(E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(NS(=O)(=O)C(F)F)ccc1F
InChIInChI=1S/C10H8F3NO4S/c11-8-3-2-7(14-19(17,18)10(12)13)5-6(8)1-4-9(15)16/h1-5,10,14H,(H,15,16)/b4-1+
InChIKeyKALBMDWWIWTPHC-DAFODLJHSA-N
MW295.24 g/mol
LogP1.89
Rot. Bonds5

About (E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid

(E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid (PubChem CID 104781473) has the molecular formula C10H8F3NO4S and a molecular weight of 295.24 g/mol. Its IUPAC name is (E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid
PubChem CID104781473
Molecular FormulaC10H8F3NO4S
Molecular Weight295.24 g/mol
Exact Mass295.01
IUPAC Name(E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(NS(=O)(=O)C(F)F)ccc1F
InChIInChI=1S/C10H8F3NO4S/c11-8-3-2-7(14-19(17,18)10(12)13)5-6(8)1-4-9(15)16/h1-5,10,14H,(H,15,16)/b4-1+
InChIKeyKALBMDWWIWTPHC-DAFODLJHSA-N
XLogP1.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid
CID 114466175
(E)-3-[4-(difluoromethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 109375031
(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 113452465
(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781376
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 104781413
(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
CID 104781397
N-(3-cyano-4-fluorophenyl)-1,1-difluoromethanesulfonamide
CID 62315969
(E)-3-[2-fluoro-5-(3-methylsulfanylpropanoylamino)phenyl]prop-2-enoic acid
CID 104781384
(E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 107003025
(E)-3-[2-fluoro-5-(3-methoxypropanoylamino)phenyl]prop-2-enoic acid
CID 104781352
(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 104781347

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid (CID 104781473) is (E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(NS(=O)(=O)C(F)F)ccc1F.
What is the InChIKey of (E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is KALBMDWWIWTPHC-DAFODLJHSA-N. The full InChI is InChI=1S/C10H8F3NO4S/c11-8-3-2-7(14-19(17,18)10(12)13)5-6(8)1-4-9(15)16/h1-5,10,14H,(H,15,16)/b4-1+.
What are the key properties of (E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid?
(E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 295.24 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 104781473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).