propyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate

C9H8FNO5S2 — CID 18434642

IUPACpropyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate
SMILESCCCOC(=O)c1scc(F)c1S(=O)(=O)N=C=O
InChIInChI=1S/C9H8FNO5S2/c1-2-3-16-9(13)7-8(6(10)4-17-7)18(14,15)11-5-12/h4H,2-3H2,1H3
InChIKeyZPLUVNPDMGMSRF-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.48
Rot. Bonds5

About propyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate

propyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate (PubChem CID 18434642) has the molecular formula C9H8FNO5S2 and a molecular weight of 293.30 g/mol. Its IUPAC name is propyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namepropyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate
PubChem CID18434642
Molecular FormulaC9H8FNO5S2
Molecular Weight293.30 g/mol
Exact Mass292.98
IUPAC Namepropyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate
SMILESCCCOC(=O)c1scc(F)c1S(=O)(=O)N=C=O
InChIInChI=1S/C9H8FNO5S2/c1-2-3-16-9(13)7-8(6(10)4-17-7)18(14,15)11-5-12/h4H,2-3H2,1H3
InChIKeyZPLUVNPDMGMSRF-UHFFFAOYSA-N
XLogP1.48
TPSA89.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate?
The IUPAC name of propyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate (CID 18434642) is propyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate.
What is the SMILES notation for propyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate?
The canonical SMILES for propyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate is CCCOC(=O)c1scc(F)c1S(=O)(=O)N=C=O.
What is the InChIKey of propyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate?
The InChIKey is ZPLUVNPDMGMSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO5S2/c1-2-3-16-9(13)7-8(6(10)4-17-7)18(14,15)11-5-12/h4H,2-3H2,1H3.
What are the key properties of propyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate?
propyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate has a molecular weight of 293.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-fluoro-3-isocyanatosulfonylthiophene-2-carboxylate is sourced from PubChem (CID 18434642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).