(E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid

C11H11F2NO4S — CID 115405541

IUPAC(E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)NCC(F)F)cc1
InChIInChI=1S/C11H11F2NO4S/c12-10(13)7-14-19(17,18)9-4-1-8(2-5-9)3-6-11(15)16/h1-6,10,14H,7H2,(H,15,16)/b6-3+
InChIKeyROOLDAMETUTXJV-ZZXKWVIFSA-N
MW291.28 g/mol
LogP1.33
Rot. Bonds6

About (E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 115405541) has the molecular formula C11H11F2NO4S and a molecular weight of 291.28 g/mol. Its IUPAC name is (E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID115405541
Molecular FormulaC11H11F2NO4S
Molecular Weight291.28 g/mol
Exact Mass291.04
IUPAC Name(E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)NCC(F)F)cc1
InChIInChI=1S/C11H11F2NO4S/c12-10(13)7-14-19(17,18)9-4-1-8(2-5-9)3-6-11(15)16/h1-6,10,14H,7H2,(H,15,16)/b6-3+
InChIKeyROOLDAMETUTXJV-ZZXKWVIFSA-N
XLogP1.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.33
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-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid
CID 102695662
3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid
CID 60707798
(E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 83112109
3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 77114458
(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 103460325
(E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 115358296
(E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid
CID 82712506
4-acetyl-N-(2,2-difluoroethyl)benzenesulfonamide
CID 79090168
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
2-[4-(2,2-difluoroethylsulfamoyl)phenoxy]acetic acid
CID 115405544
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid (CID 115405541) is (E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)NCC(F)F)cc1.
What is the InChIKey of (E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is ROOLDAMETUTXJV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H11F2NO4S/c12-10(13)7-14-19(17,18)9-4-1-8(2-5-9)3-6-11(15)16/h1-6,10,14H,7H2,(H,15,16)/b6-3+.
What are the key properties of (E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 291.28 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115405541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).