oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate

C12H11BrClFO5S — CID 65373752

IUPACoxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
SMILESO=C(OCC1CCOC1)c1cc(S(=O)(=O)Cl)c(F)cc1Br
InChIInChI=1S/C12H11BrClFO5S/c13-9-4-10(15)11(21(14,17)18)3-8(9)12(16)20-6-7-1-2-19-5-7/h3-4,7H,1-2,5-6H2
InChIKeyZENJVALBVHCOSO-UHFFFAOYSA-N
MW401.64 g/mol
LogP2.71
Rot. Bonds4

About oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate

oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate (PubChem CID 65373752) has the molecular formula C12H11BrClFO5S and a molecular weight of 401.64 g/mol. Its IUPAC name is oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate.

Molecular Properties

Compound Nameoxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
PubChem CID65373752
Molecular FormulaC12H11BrClFO5S
Molecular Weight401.64 g/mol
Exact Mass399.92
IUPAC Nameoxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
SMILESO=C(OCC1CCOC1)c1cc(S(=O)(=O)Cl)c(F)cc1Br
InChIInChI=1S/C12H11BrClFO5S/c13-9-4-10(15)11(21(14,17)18)3-8(9)12(16)20-6-7-1-2-19-5-7/h3-4,7H,1-2,5-6H2
InChIKeyZENJVALBVHCOSO-UHFFFAOYSA-N
XLogP2.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropylethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate
CID 106206963
oxolan-3-ylmethyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 65375489
oxolan-3-ylmethyl 2-bromo-5-sulfamoylbenzoate
CID 61237488
oxolan-3-ylmethyl 5-amino-2,4-difluorobenzoate
CID 61316191
oxolan-3-ylmethyl 3,4-dichloro-5-chlorosulfonylbenzoate
CID 65375100
4-bromo-5-carbamoyl-2-fluorobenzenesulfonyl chloride
CID 65368132
oxolan-3-ylmethyl 3-chloro-5-chlorosulfonyl-2-methylbenzoate
CID 107100831
oxolan-3-ylmethyl 3-chlorosulfonyl-4-methoxybenzoate
CID 65373557
oxolan-3-ylmethyl 2,3-difluorobenzoate
CID 62865708
oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate
CID 104700556
oxolan-3-ylmethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65374139
oxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate
CID 107123614

Frequently Asked Questions

What is the IUPAC name of oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate?
The IUPAC name of oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate (CID 65373752) is oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate.
What is the SMILES notation for oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate?
The canonical SMILES for oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate is O=C(OCC1CCOC1)c1cc(S(=O)(=O)Cl)c(F)cc1Br.
What is the InChIKey of oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate?
The InChIKey is ZENJVALBVHCOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFO5S/c13-9-4-10(15)11(21(14,17)18)3-8(9)12(16)20-6-7-1-2-19-5-7/h3-4,7H,1-2,5-6H2.
What are the key properties of oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate?
oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate has a molecular weight of 401.64 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-ylmethyl 2-bromo-5-chlorosulfonyl-4-fluorobenzoate is sourced from PubChem (CID 65373752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).