2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate

C13H18FNO5S — CID 65382691

IUPAC2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OCCOC(C)C)cc(S(N)(=O)=O)c1F
InChIInChI=1S/C13H18FNO5S/c1-8(2)19-4-5-20-13(16)10-6-9(3)12(14)11(7-10)21(15,17)18/h6-8H,4-5H2,1-3H3,(H2,15,17,18)
InChIKeySVSPKFXADDDWSH-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.36
Rot. Bonds6

About 2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate

2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate (PubChem CID 65382691) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate
PubChem CID65382691
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OCCOC(C)C)cc(S(N)(=O)=O)c1F
InChIInChI=1S/C13H18FNO5S/c1-8(2)19-4-5-20-13(16)10-6-9(3)12(14)11(7-10)21(15,17)18/h6-8H,4-5H2,1-3H3,(H2,15,17,18)
InChIKeySVSPKFXADDDWSH-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentyl 4-fluoro-3-methyl-5-sulfamoylbenzoate
CID 65379865
N-butan-2-yl-4-fluoro-3-methyl-5-sulfamoylbenzamide
CID 65374785
2-propan-2-yloxyethyl 3,4-dichloro-5-chlorosulfonylbenzoate
CID 65374490
2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297819
2-propan-2-yloxyethyl 3-sulfamoylbenzoate
CID 60643819
2-propan-2-yloxyethyl 5-sulfamoylthiophene-3-carboxylate
CID 60721282
2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate
CID 65375458
2-propan-2-yloxyethyl 2,3-dimethyl-5-sulfamoylbenzoate
CID 65382072
4-methylpentyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381677
2-propan-2-yloxyethyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65382070
3-methylbutyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65380255
4-fluoro-N-(2-methoxy-2-methylpropyl)-3-methyl-5-sulfamoylbenzamide
CID 104766765

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate?
The IUPAC name of 2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate (CID 65382691) is 2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate?
The canonical SMILES for 2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate is Cc1cc(C(=O)OCCOC(C)C)cc(S(N)(=O)=O)c1F.
What is the InChIKey of 2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate?
The InChIKey is SVSPKFXADDDWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-8(2)19-4-5-20-13(16)10-6-9(3)12(14)11(7-10)21(15,17)18/h6-8H,4-5H2,1-3H3,(H2,15,17,18).
What are the key properties of 2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate?
2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate has a molecular weight of 319.35 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 4-fluoro-3-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 65382691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).