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

C11H10F3NO5S — CID 82712506

IUPAC(E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)NOCC(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO5S/c12-11(13,14)7-20-15-21(18,19)9-4-1-8(2-5-9)3-6-10(16)17/h1-6,15H,7H2,(H,16,17)/b6-3+
InChIKeyZBDQJWKTWVOHCQ-ZZXKWVIFSA-N
MW325.26 g/mol
LogP1.56
Rot. Bonds6

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

(E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 82712506) has the molecular formula C11H10F3NO5S and a molecular weight of 325.26 g/mol. Its IUPAC name is (E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid
PubChem CID82712506
Molecular FormulaC11H10F3NO5S
Molecular Weight325.26 g/mol
Exact Mass325.02
IUPAC Name(E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)NOCC(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO5S/c12-11(13,14)7-20-15-21(18,19)9-4-1-8(2-5-9)3-6-10(16)17/h1-6,15H,7H2,(H,16,17)/b6-3+
InChIKeyZBDQJWKTWVOHCQ-ZZXKWVIFSA-N
XLogP1.56
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid
CID 115405541
(E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 115358296
(E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid
CID 102695662
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
3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid
CID 60707798
3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 2783389
(E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 83112109
(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66822705
N-(2,2,2-trifluoroethoxy)naphthalene-2-sulfonamide
CID 82715252
3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 76899841
3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 106605708

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid (CID 82712506) is (E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)NOCC(F)(F)F)cc1.
What is the InChIKey of (E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is ZBDQJWKTWVOHCQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H10F3NO5S/c12-11(13,14)7-20-15-21(18,19)9-4-1-8(2-5-9)3-6-10(16)17/h1-6,15H,7H2,(H,16,17)/b6-3+.
What are the key properties of (E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 325.26 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 82712506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).