(Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid

C8H11FO4S — CID 105478886

IUPAC(Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C/C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H11FO4S/c9-7(8(10)11)5-6-1-3-14(12,13)4-2-6/h5-6H,1-4H2,(H,10,11)/b7-5-
InChIKeyPASFZAWAXNZPOI-ALCCZGGFSA-N
MW222.24 g/mol
LogP0.75
Rot. Bonds2

About (Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid

(Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid (PubChem CID 105478886) has the molecular formula C8H11FO4S and a molecular weight of 222.24 g/mol. Its IUPAC name is (Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid
PubChem CID105478886
Molecular FormulaC8H11FO4S
Molecular Weight222.24 g/mol
Exact Mass222.04
IUPAC Name(Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)/C(F)=C/C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H11FO4S/c9-7(8(10)11)5-6-1-3-14(12,13)4-2-6/h5-6H,1-4H2,(H,10,11)/b7-5-
InChIKeyPASFZAWAXNZPOI-ALCCZGGFSA-N
XLogP0.75
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid (CID 105478886) is (Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid is O=C(O)/C(F)=C/C1CCS(=O)(=O)CC1.
What is the InChIKey of (Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid?
The InChIKey is PASFZAWAXNZPOI-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H11FO4S/c9-7(8(10)11)5-6-1-3-14(12,13)4-2-6/h5-6H,1-4H2,(H,10,11)/b7-5-.
What are the key properties of (Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid?
(Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,1-dioxothian-4-yl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 105478886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).