[(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate

C17H16FNO4S — CID 1401005

IUPAC[(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate
SMILESO=C(O[C@H]1CS(=O)(=O)C[C@@H]1Nc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO4S/c18-13-8-6-12(7-9-13)17(20)23-16-11-24(21,22)10-15(16)19-14-4-2-1-3-5-14/h1-9,15-16,19H,10-11H2/t15-,16-/m0/s1
InChIKeyRKKUTXDUANRPTL-HOTGVXAUSA-N
MW349.38 g/mol
LogP2.26
Rot. Bonds4

About [(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate

[(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate (PubChem CID 1401005) has the molecular formula C17H16FNO4S and a molecular weight of 349.38 g/mol. Its IUPAC name is [(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate
PubChem CID1401005
Molecular FormulaC17H16FNO4S
Molecular Weight349.38 g/mol
Exact Mass349.08
IUPAC Name[(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate
SMILESO=C(O[C@H]1CS(=O)(=O)C[C@@H]1Nc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO4S/c18-13-8-6-12(7-9-13)17(20)23-16-11-24(21,22)10-15(16)19-14-4-2-1-3-5-14/h1-9,15-16,19H,10-11H2/t15-,16-/m0/s1
InChIKeyRKKUTXDUANRPTL-HOTGVXAUSA-N
XLogP2.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate?
The IUPAC name of [(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate (CID 1401005) is [(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate.
What is the SMILES notation for [(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate?
The canonical SMILES for [(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate is O=C(O[C@H]1CS(=O)(=O)C[C@@H]1Nc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate?
The InChIKey is RKKUTXDUANRPTL-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H16FNO4S/c18-13-8-6-12(7-9-13)17(20)23-16-11-24(21,22)10-15(16)19-14-4-2-1-3-5-14/h1-9,15-16,19H,10-11H2/t15-,16-/m0/s1.
What are the key properties of [(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate?
[(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate has a molecular weight of 349.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate is sourced from PubChem (CID 1401005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).