1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid

C11H17FO4S — CID 115049232

IUPAC1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid
SMILESCC1(F)CC(C(=O)O)(C2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C11H17FO4S/c1-10(12)6-11(7-10,9(13)14)8-3-2-4-17(15,16)5-8/h8H,2-7H2,1H3,(H,13,14)
InChIKeyKWPBORMBIYBJDD-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.40
Rot. Bonds2

About 1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid

1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid (PubChem CID 115049232) has the molecular formula C11H17FO4S and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid
PubChem CID115049232
Molecular FormulaC11H17FO4S
Molecular Weight264.32 g/mol
Exact Mass264.08
IUPAC Name1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid
SMILESCC1(F)CC(C(=O)O)(C2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C11H17FO4S/c1-10(12)6-11(7-10,9(13)14)8-3-2-4-17(15,16)5-8/h8H,2-7H2,1H3,(H,13,14)
InChIKeyKWPBORMBIYBJDD-UHFFFAOYSA-N
XLogP1.40
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid (CID 115049232) is 1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid is CC1(F)CC(C(=O)O)(C2CCCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid?
The InChIKey is KWPBORMBIYBJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO4S/c1-10(12)6-11(7-10,9(13)14)8-3-2-4-17(15,16)5-8/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid?
1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-3-fluoro-3-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 115049232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).