(1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate

C12H14FNO4S — CID 61314348

IUPAC(1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OC2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C12H14FNO4S/c1-7-10(13)4-8(5-11(7)14)12(15)18-9-2-3-19(16,17)6-9/h4-5,9H,2-3,6,14H2,1H3
InChIKeyAHNUZDVSYTZNCB-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.06
Rot. Bonds2

About (1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate

(1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 61314348) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate
PubChem CID61314348
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name(1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OC2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C12H14FNO4S/c1-7-10(13)4-8(5-11(7)14)12(15)18-9-2-3-19(16,17)6-9/h4-5,9H,2-3,6,14H2,1H3
InChIKeyAHNUZDVSYTZNCB-UHFFFAOYSA-N
XLogP1.06
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309816
cyclohexyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310617
cycloheptyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310474
[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
CID 40530092
(1,1-dioxothiolan-3-yl) 5-amino-2-methylpyridine-3-carboxylate
CID 61320542
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
CID 61276815
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61316994
(1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate
CID 112741420
bis(1,1-dioxothiolan-3-yl) carbonate
CID 2835679
2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of (1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate (CID 61314348) is (1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate is Cc1c(N)cc(C(=O)OC2CCS(=O)(=O)C2)cc1F.
What is the InChIKey of (1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is AHNUZDVSYTZNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-7-10(13)4-8(5-11(7)14)12(15)18-9-2-3-19(16,17)6-9/h4-5,9H,2-3,6,14H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate?
(1,1-dioxothiolan-3-yl) 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 287.31 g/mol, XLogP of 1.06, 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) 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 61314348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).