[(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate

C17H15ClFNO4S — CID 6556405

IUPAC[(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
SMILESO=C(O[C@@H]1CS(=O)(=O)C[C@H]1Nc1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C17H15ClFNO4S/c18-11-5-7-12(8-6-11)20-15-9-25(22,23)10-16(15)24-17(21)13-3-1-2-4-14(13)19/h1-8,15-16,20H,9-10H2/t15-,16-/m1/s1
InChIKeyNTWNCAKVCYOGQP-HZPDHXFCSA-N
MW383.83 g/mol
LogP2.91
Rot. Bonds4

About [(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate

[(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate (PubChem CID 6556405) has the molecular formula C17H15ClFNO4S and a molecular weight of 383.83 g/mol. Its IUPAC name is [(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
PubChem CID6556405
Molecular FormulaC17H15ClFNO4S
Molecular Weight383.83 g/mol
Exact Mass383.04
IUPAC Name[(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
SMILESO=C(O[C@@H]1CS(=O)(=O)C[C@H]1Nc1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C17H15ClFNO4S/c18-11-5-7-12(8-6-11)20-15-9-25(22,23)10-16(15)24-17(21)13-3-1-2-4-14(13)19/h1-8,15-16,20H,9-10H2/t15-,16-/m1/s1
InChIKeyNTWNCAKVCYOGQP-HZPDHXFCSA-N
XLogP2.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate?
The IUPAC name of [(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate (CID 6556405) is [(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate.
What is the SMILES notation for [(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate?
The canonical SMILES for [(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate is O=C(O[C@@H]1CS(=O)(=O)C[C@H]1Nc1ccc(Cl)cc1)c1ccccc1F.
What is the InChIKey of [(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate?
The InChIKey is NTWNCAKVCYOGQP-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H15ClFNO4S/c18-11-5-7-12(8-6-11)20-15-9-25(22,23)10-16(15)24-17(21)13-3-1-2-4-14(13)19/h1-8,15-16,20H,9-10H2/t15-,16-/m1/s1.
What are the key properties of [(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate?
[(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate has a molecular weight of 383.83 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate is sourced from PubChem (CID 6556405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).