1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate

C12H13BrClFO5S — CID 103491127

IUPAC1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
SMILESCCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1F
InChIInChI=1S/C12H13BrClFO5S/c1-3-19-6-7(2)20-12(16)8-4-11(21(14,17)18)9(13)5-10(8)15/h4-5,7H,3,6H2,1-2H3
InChIKeyGMKFDIFJZXSNPD-UHFFFAOYSA-N
MW403.65 g/mol
LogP3.10
Rot. Bonds6

About 1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate

1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate (PubChem CID 103491127) has the molecular formula C12H13BrClFO5S and a molecular weight of 403.65 g/mol. Its IUPAC name is 1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate.

Molecular Properties

Compound Name1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
PubChem CID103491127
Molecular FormulaC12H13BrClFO5S
Molecular Weight403.65 g/mol
Exact Mass401.93
IUPAC Name1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
SMILESCCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1F
InChIInChI=1S/C12H13BrClFO5S/c1-3-19-6-7(2)20-12(16)8-4-11(21(14,17)18)9(13)5-10(8)15/h4-5,7H,3,6H2,1-2H3
InChIKeyGMKFDIFJZXSNPD-UHFFFAOYSA-N
XLogP3.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 103491146
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-fluorobenzoate
CID 103491122
methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 43436763
1-ethoxypropan-2-yl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 103491115
1-ethoxypropan-2-yl 5-chlorosulfonyl-2-ethylbenzoate
CID 103491157
1-ethoxypropan-2-yl 3-bromo-2-methyl-5-sulfamoylbenzoate
CID 103491243
1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65381713
2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 65371490
1-ethoxypropan-2-yl 2-chloro-5-sulfamoylbenzoate
CID 103491260
1-ethoxypropan-2-yl 2-amino-5-bromobenzoate
CID 103489075
1-ethoxypropan-2-yl 2-amino-4-bromobenzoate
CID 103488997
1-ethoxypropan-2-yl 4-chlorosulfonyl-1H-pyrrole-2-carboxylate
CID 103491161

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate?
The IUPAC name of 1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate (CID 103491127) is 1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate.
What is the SMILES notation for 1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate?
The canonical SMILES for 1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate is CCOCC(C)OC(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1F.
What is the InChIKey of 1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate?
The InChIKey is GMKFDIFJZXSNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFO5S/c1-3-19-6-7(2)20-12(16)8-4-11(21(14,17)18)9(13)5-10(8)15/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate?
1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate has a molecular weight of 403.65 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropan-2-yl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate is sourced from PubChem (CID 103491127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).