3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid

C9H9F2NO4S2 — CID 77033970

IUPAC3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNS(=O)(=O)C(F)F)s1
InChIInChI=1S/C9H9F2NO4S2/c10-9(11)18(15,16)12-5-7-2-1-6(17-7)3-4-8(13)14/h1-4,9,12H,5H2,(H,13,14)
InChIKeyPWRMCERUTPNYQT-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.49
Rot. Bonds6

About 3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77033970) has the molecular formula C9H9F2NO4S2 and a molecular weight of 297.30 g/mol. Its IUPAC name is 3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77033970
Molecular FormulaC9H9F2NO4S2
Molecular Weight297.30 g/mol
Exact Mass296.99
IUPAC Name3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNS(=O)(=O)C(F)F)s1
InChIInChI=1S/C9H9F2NO4S2/c10-9(11)18(15,16)12-5-7-2-1-6(17-7)3-4-8(13)14/h1-4,9,12H,5H2,(H,13,14)
InChIKeyPWRMCERUTPNYQT-UHFFFAOYSA-N
XLogP1.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
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 3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid (CID 77033970) is 3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CNS(=O)(=O)C(F)F)s1.
What is the InChIKey of 3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is PWRMCERUTPNYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO4S2/c10-9(11)18(15,16)12-5-7-2-1-6(17-7)3-4-8(13)14/h1-4,9,12H,5H2,(H,13,14).
What are the key properties of 3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 297.30 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77033970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).