5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide

C15H10F3NO4S2 — CID 159288935

IUPAC5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide
SMILESO=S=O.[C-]#[N+]c1cc(F)cc(Oc2sc(C)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C15H10F3NO2S.O2S/c1-7-12-11(6-15(17,18)13(12)20)14(22-7)21-10-4-8(16)3-9(5-10)19-2;1-3-2/h3-5,13,20H,6H2,1H3;
InChIKeyKZWCLTCNXQOLGR-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.09
Rot. Bonds2

About 5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide

5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide (PubChem CID 159288935) has the molecular formula C15H10F3NO4S2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide.

Molecular Properties

Compound Name5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide
PubChem CID159288935
Molecular FormulaC15H10F3NO4S2
Molecular Weight389.38 g/mol
Exact Mass389.00
IUPAC Name5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide
SMILESO=S=O.[C-]#[N+]c1cc(F)cc(Oc2sc(C)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C15H10F3NO2S.O2S/c1-7-12-11(6-15(17,18)13(12)20)14(22-7)21-10-4-8(16)3-9(5-10)19-2;1-3-2/h3-5,13,20H,6H2,1H3;
InChIKeyKZWCLTCNXQOLGR-UHFFFAOYSA-N
XLogP4.09
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide?
The IUPAC name of 5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide (CID 159288935) is 5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide.
What is the SMILES notation for 5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide?
The canonical SMILES for 5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide is O=S=O.[C-]#[N+]c1cc(F)cc(Oc2sc(C)c3c2CC(F)(F)C3O)c1.
What is the InChIKey of 5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide?
The InChIKey is KZWCLTCNXQOLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO2S.O2S/c1-7-12-11(6-15(17,18)13(12)20)14(22-7)21-10-4-8(16)3-9(5-10)19-2;1-3-2/h3-5,13,20H,6H2,1H3;.
What are the key properties of 5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide?
5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide has a molecular weight of 389.38 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3-(3-fluoro-5-isocyanophenoxy)-1-methyl-4,6-dihydrocyclopenta[c]thiophen-6-ol;sulfur dioxide is sourced from PubChem (CID 159288935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).