tert-butyl 2-fluoro-5-sulfamoylbenzoate

C11H14FNO4S — CID 65380016

IUPACtert-butyl 2-fluoro-5-sulfamoylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(S(N)(=O)=O)ccc1F
InChIInChI=1S/C11H14FNO4S/c1-11(2,3)17-10(14)8-6-7(18(13,15)16)4-5-9(8)12/h4-6H,1-3H3,(H2,13,15,16)
InChIKeyGHRCRVJNHWVBDF-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.43
Rot. Bonds2

About tert-butyl 2-fluoro-5-sulfamoylbenzoate

tert-butyl 2-fluoro-5-sulfamoylbenzoate (PubChem CID 65380016) has the molecular formula C11H14FNO4S and a molecular weight of 275.30 g/mol. Its IUPAC name is tert-butyl 2-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-5-sulfamoylbenzoate
PubChem CID65380016
Molecular FormulaC11H14FNO4S
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Nametert-butyl 2-fluoro-5-sulfamoylbenzoate
SMILESCC(C)(C)OC(=O)c1cc(S(N)(=O)=O)ccc1F
InChIInChI=1S/C11H14FNO4S/c1-11(2,3)17-10(14)8-6-7(18(13,15)16)4-5-9(8)12/h4-6H,1-3H3,(H2,13,15,16)
InChIKeyGHRCRVJNHWVBDF-UHFFFAOYSA-N
XLogP1.43
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-amino-4-sulfamoylbenzoate
CID 66935050
propyl 2-fluoro-5-sulfamoylbenzoate
CID 35544265
tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65382446
tert-butyl 2-fluoro-5-sulfanylbenzoate
CID 107018184
2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate
CID 113246509
tert-butyl 2,4-dichloro-5-fluoro-3-sulfamoylbenzoate
CID 65380219
tert-butyl 5-methyl-2-sulfamoylbenzoate
CID 141088052
(2-ethyl-1,3-thiazol-4-yl)methyl 2-fluoro-5-sulfamoylbenzoate
CID 30764484
tert-butyl 2-fluoro-5-isocyanatobenzoate
CID 169355482
tert-butyl 2-fluoro-5-formamidobenzoate
CID 168651707
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8943038
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-5-sulfamoylbenzoate?
The IUPAC name of tert-butyl 2-fluoro-5-sulfamoylbenzoate (CID 65380016) is tert-butyl 2-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for tert-butyl 2-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for tert-butyl 2-fluoro-5-sulfamoylbenzoate is CC(C)(C)OC(=O)c1cc(S(N)(=O)=O)ccc1F.
What is the InChIKey of tert-butyl 2-fluoro-5-sulfamoylbenzoate?
The InChIKey is GHRCRVJNHWVBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S/c1-11(2,3)17-10(14)8-6-7(18(13,15)16)4-5-9(8)12/h4-6H,1-3H3,(H2,13,15,16).
What are the key properties of tert-butyl 2-fluoro-5-sulfamoylbenzoate?
tert-butyl 2-fluoro-5-sulfamoylbenzoate has a molecular weight of 275.30 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 65380016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).