tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate

C12H16FNO5S — CID 65382033

IUPACtert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
SMILESCOc1c(F)cc(C(=O)OC(C)(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C12H16FNO5S/c1-12(2,3)19-11(15)7-5-8(13)10(18-4)9(6-7)20(14,16)17/h5-6H,1-4H3,(H2,14,16,17)
InChIKeyBFYOUDZNRPCATN-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.44
Rot. Bonds3

About tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate

tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate (PubChem CID 65382033) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
PubChem CID65382033
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Nametert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
SMILESCOc1c(F)cc(C(=O)OC(C)(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C12H16FNO5S/c1-12(2,3)19-11(15)7-5-8(13)10(18-4)9(6-7)20(14,16)17/h5-6H,1-4H3,(H2,14,16,17)
InChIKeyBFYOUDZNRPCATN-UHFFFAOYSA-N
XLogP1.44
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65382650
2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65381654
butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65380012
N-butan-2-yl-3-fluoro-4-methoxy-N-methyl-5-sulfamoylbenzamide
CID 65388145
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 43381750
3-fluoro-4-methoxy-N-pentyl-5-sulfamoylbenzamide
CID 65373435
N-(cyclopropylmethyl)-3-fluoro-4-methoxy-N-methyl-5-sulfamoylbenzamide
CID 65387046
tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65382446
propyl 3,4-dimethoxy-5-sulfamoylbenzoate
CID 65382015
tert-butyl 4-ethoxy-3-sulfamoylbenzoate
CID 65380420
tert-butyl 2-fluoro-5-sulfamoylbenzoate
CID 65380016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate?
The IUPAC name of tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate (CID 65382033) is tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate is COc1c(F)cc(C(=O)OC(C)(C)C)cc1S(N)(=O)=O.
What is the InChIKey of tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate?
The InChIKey is BFYOUDZNRPCATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-12(2,3)19-11(15)7-5-8(13)10(18-4)9(6-7)20(14,16)17/h5-6H,1-4H3,(H2,14,16,17).
What are the key properties of tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate?
tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate has a molecular weight of 305.33 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 65382033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).