(1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate

C12H12FNO5S — CID 3963659

IUPAC(1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate
SMILESO=C(NC(=O)c1cccc(F)c1)OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H12FNO5S/c13-9-3-1-2-8(6-9)11(15)14-12(16)19-10-4-5-20(17,18)7-10/h1-3,6,10H,4-5,7H2,(H,14,15,16)
InChIKeyXQTAJEKVRWYHMX-UHFFFAOYSA-N
MW301.29 g/mol
LogP0.88
Rot. Bonds2

About (1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate

(1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate (PubChem CID 3963659) has the molecular formula C12H12FNO5S and a molecular weight of 301.29 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate
PubChem CID3963659
Molecular FormulaC12H12FNO5S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name(1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate
SMILESO=C(NC(=O)c1cccc(F)c1)OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H12FNO5S/c13-9-3-1-2-8(6-9)11(15)14-12(16)19-10-4-5-20(17,18)7-10/h1-3,6,10H,4-5,7H2,(H,14,15,16)
InChIKeyXQTAJEKVRWYHMX-UHFFFAOYSA-N
XLogP0.88
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate?
The IUPAC name of (1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate (CID 3963659) is (1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate is O=C(NC(=O)c1cccc(F)c1)OC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate?
The InChIKey is XQTAJEKVRWYHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO5S/c13-9-3-1-2-8(6-9)11(15)14-12(16)19-10-4-5-20(17,18)7-10/h1-3,6,10H,4-5,7H2,(H,14,15,16).
What are the key properties of (1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate?
(1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate has a molecular weight of 301.29 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate is sourced from PubChem (CID 3963659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).