(1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate

C12H12FNO5S — CID 4637284

IUPAC(1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate
SMILESO=C(NC(=O)c1ccc(F)cc1)OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H12FNO5S/c13-9-3-1-8(2-4-9)11(15)14-12(16)19-10-5-6-20(17,18)7-10/h1-4,10H,5-7H2,(H,14,15,16)
InChIKeySFPCQYGJEWGKNB-UHFFFAOYSA-N
MW301.29 g/mol
LogP0.88
Rot. Bonds2

About (1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate

(1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate (PubChem CID 4637284) has the molecular formula C12H12FNO5S and a molecular weight of 301.29 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate
PubChem CID4637284
Molecular FormulaC12H12FNO5S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name(1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate
SMILESO=C(NC(=O)c1ccc(F)cc1)OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H12FNO5S/c13-9-3-1-8(2-4-9)11(15)14-12(16)19-10-5-6-20(17,18)7-10/h1-4,10H,5-7H2,(H,14,15,16)
InChIKeySFPCQYGJEWGKNB-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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Related Compounds

(1,1-dioxothiolan-3-yl) N-(3-fluorobenzoyl)carbamate
CID 3963659
[(3R)-1,1-dioxothiolan-3-yl] N-(3-fluorobenzoyl)carbamate
CID 7290972
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
CID 40530092
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 6601805
4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide
CID 42473109
cyclopropyl 4-fluorobenzoate
CID 126986458
4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7123831
4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7123830
(1,1-dioxothiolan-3-yl) prop-2-enoate
CID 54012913
(1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate
CID 61314348
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate?
The IUPAC name of (1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate (CID 4637284) is (1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate is O=C(NC(=O)c1ccc(F)cc1)OC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate?
The InChIKey is SFPCQYGJEWGKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO5S/c13-9-3-1-8(2-4-9)11(15)14-12(16)19-10-5-6-20(17,18)7-10/h1-4,10H,5-7H2,(H,14,15,16).
What are the key properties of (1,1-dioxothiolan-3-yl) N-(4-fluorobenzoyl)carbamate?
(1,1-dioxothiolan-3-yl) N-(4-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-(4-fluorobenzoyl)carbamate is sourced from PubChem (CID 4637284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).