(E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C10H11F2NO4S2 — CID 54986821

IUPAC(E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1csc(/C=C/C(=O)O)c1)S(=O)(=O)C(F)F
InChIInChI=1S/C10H11F2NO4S2/c1-13(19(16,17)10(11)12)5-7-4-8(18-6-7)2-3-9(14)15/h2-4,6,10H,5H2,1H3,(H,14,15)/b3-2+
InChIKeyGAMRUJDVYYNUTF-NSCUHMNNSA-N
MW311.33 g/mol
LogP1.83
Rot. Bonds6

About (E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 54986821) has the molecular formula C10H11F2NO4S2 and a molecular weight of 311.33 g/mol. Its IUPAC name is (E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID54986821
Molecular FormulaC10H11F2NO4S2
Molecular Weight311.33 g/mol
Exact Mass311.01
IUPAC Name(E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1csc(/C=C/C(=O)O)c1)S(=O)(=O)C(F)F
InChIInChI=1S/C10H11F2NO4S2/c1-13(19(16,17)10(11)12)5-7-4-8(18-6-7)2-3-9(14)15/h2-4,6,10H,5H2,1H3,(H,14,15)/b3-2+
InChIKeyGAMRUJDVYYNUTF-NSCUHMNNSA-N
XLogP1.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 54986821) is (E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is CN(Cc1csc(/C=C/C(=O)O)c1)S(=O)(=O)C(F)F.
What is the InChIKey of (E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is GAMRUJDVYYNUTF-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11F2NO4S2/c1-13(19(16,17)10(11)12)5-7-4-8(18-6-7)2-3-9(14)15/h2-4,6,10H,5H2,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 311.33 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 54986821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).