2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate

C12H11BrClFO4S — CID 106206963

IUPAC2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
SMILESO=C(OCCC1CC1)c1cc(S(=O)(=O)Cl)c(F)cc1Br
InChIInChI=1S/C12H11BrClFO4S/c13-9-6-10(15)11(20(14,17)18)5-8(9)12(16)19-4-3-7-1-2-7/h5-7H,1-4H2
InChIKeySHUQNETUFVMNTB-UHFFFAOYSA-N
MW385.64 g/mol
LogP3.47
Rot. Bonds5

About 2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate

2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate (PubChem CID 106206963) has the molecular formula C12H11BrClFO4S and a molecular weight of 385.64 g/mol. Its IUPAC name is 2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate.

Molecular Properties

Compound Name2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
PubChem CID106206963
Molecular FormulaC12H11BrClFO4S
Molecular Weight385.64 g/mol
Exact Mass383.92
IUPAC Name2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
SMILESO=C(OCCC1CC1)c1cc(S(=O)(=O)Cl)c(F)cc1Br
InChIInChI=1S/C12H11BrClFO4S/c13-9-6-10(15)11(20(14,17)18)5-8(9)12(16)19-4-3-7-1-2-7/h5-7H,1-4H2
InChIKeySHUQNETUFVMNTB-UHFFFAOYSA-N
XLogP3.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.64
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropylethyl 5-chlorosulfonyl-2-fluoro-4-methylbenzoate
CID 106206911
oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 65373752
2-cyclobutylethyl 5-amino-2-bromo-4-fluorobenzoate
CID 114157732
4-bromo-5-carbamoyl-2-fluorobenzenesulfonyl chloride
CID 65368132
2-cyclopropylethyl 5-bromo-3-chlorosulfonyl-2-methylbenzoate
CID 106206967
2-cyclopropylethyl 2-bromo-5-fluoro-3-sulfamoylbenzoate
CID 103715086
2-cyclopropylethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 106206902
2-cyclobutylethyl 5-bromo-2-chloro-3-chlorosulfonylbenzoate
CID 106206994
2-cyclopropylethyl 2-bromo-5-sulfamoylbenzoate
CID 103714125
2-cyclopropylethyl 4-bromo-2,6-difluoro-3-sulfamoylbenzoate
CID 106207054
2-bromo-5-(cyclopropylmethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65370657
2-cyclopropylethyl 2-fluoro-5-sulfamoylbenzoate
CID 113246509

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate?
The IUPAC name of 2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate (CID 106206963) is 2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate.
What is the SMILES notation for 2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate?
The canonical SMILES for 2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate is O=C(OCCC1CC1)c1cc(S(=O)(=O)Cl)c(F)cc1Br.
What is the InChIKey of 2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate?
The InChIKey is SHUQNETUFVMNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFO4S/c13-9-6-10(15)11(20(14,17)18)5-8(9)12(16)19-4-3-7-1-2-7/h5-7H,1-4H2.
What are the key properties of 2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate?
2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate has a molecular weight of 385.64 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate is sourced from PubChem (CID 106206963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).