3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid

C12H12F2O4S — CID 105410664

IUPAC3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cc(F)cc(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H12F2O4S/c13-9-3-8(4-10(14)5-9)6-12(11(15)16)1-2-19(17,18)7-12/h3-5H,1-2,6-7H2,(H,15,16)
InChIKeyODYFKQNVNNSRDI-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.40
Rot. Bonds3

About 3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid

3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 105410664) has the molecular formula C12H12F2O4S and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
PubChem CID105410664
Molecular FormulaC12H12F2O4S
Molecular Weight290.29 g/mol
Exact Mass290.04
IUPAC Name3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cc(F)cc(F)c2)CCS(=O)(=O)C1
InChIInChI=1S/C12H12F2O4S/c13-9-3-8(4-10(14)5-9)6-12(11(15)16)1-2-19(17,18)7-12/h3-5H,1-2,6-7H2,(H,15,16)
InChIKeyODYFKQNVNNSRDI-UHFFFAOYSA-N
XLogP1.40
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid (CID 105410664) is 3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid is O=C(O)C1(Cc2cc(F)cc(F)c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is ODYFKQNVNNSRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4S/c13-9-3-8(4-10(14)5-9)6-12(11(15)16)1-2-19(17,18)7-12/h3-5H,1-2,6-7H2,(H,15,16).
What are the key properties of 3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid?
3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 290.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 105410664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).