(3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate

C13H18FNO5S — CID 102979048

IUPAC(3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1cc(F)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H18FNO5S/c1-13(2,19-3)4-5-20-12(16)9-6-10(14)8-11(7-9)21(15,17)18/h6-8H,4-5H2,1-3H3,(H2,15,17,18)
InChIKeyMALUAQDZQPIPDV-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.45
Rot. Bonds6

About (3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate

(3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate (PubChem CID 102979048) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate
PubChem CID102979048
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name(3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate
SMILESCOC(C)(C)CCOC(=O)c1cc(F)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H18FNO5S/c1-13(2,19-3)4-5-20-12(16)9-6-10(14)8-11(7-9)21(15,17)18/h6-8H,4-5H2,1-3H3,(H2,15,17,18)
InChIKeyMALUAQDZQPIPDV-UHFFFAOYSA-N
XLogP1.45
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxy-3-methylbutyl) 3-amino-5-methylsulfonylbenzoate
CID 102979041
(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate
CID 106668652
(3-methoxy-3-methylbutyl) 4-fluoro-2-methylbenzoate
CID 102979053
(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
CID 103036403
2-methoxyethyl 3-bromo-5-sulfamoylbenzoate
CID 65380862
(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772
N-ethyl-3-fluoro-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 65387256
N,N-diethyl-3-fluoro-5-sulfamoylbenzamide
CID 65375543
(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate
CID 107019178
(3-methoxy-3-methylbutyl) 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 106668745
N-ethyl-3-fluoro-N-methyl-5-sulfamoylbenzamide
CID 65375225
3-methoxypropyl 3-bromo-5-sulfamoylbenzoate
CID 65381235

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate (CID 102979048) is (3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate is COC(C)(C)CCOC(=O)c1cc(F)cc(S(N)(=O)=O)c1.
What is the InChIKey of (3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate?
The InChIKey is MALUAQDZQPIPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-13(2,19-3)4-5-20-12(16)9-6-10(14)8-11(7-9)21(15,17)18/h6-8H,4-5H2,1-3H3,(H2,15,17,18).
What are the key properties of (3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate?
(3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate has a molecular weight of 319.35 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 3-fluoro-5-sulfamoylbenzoate is sourced from PubChem (CID 102979048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).