oxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate

C12H11BrClFO5S — CID 65375485

IUPACoxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate
SMILESO=C(OC1CCOCC1)c1cc(F)c(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H11BrClFO5S/c13-11-9(15)5-7(6-10(11)21(14,17)18)12(16)20-8-1-3-19-4-2-8/h5-6,8H,1-4H2
InChIKeyKQPQTDIUOIUQBS-UHFFFAOYSA-N
MW401.64 g/mol
LogP2.85
Rot. Bonds3

About oxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate

oxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate (PubChem CID 65375485) has the molecular formula C12H11BrClFO5S and a molecular weight of 401.64 g/mol. Its IUPAC name is oxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate.

Molecular Properties

Compound Nameoxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate
PubChem CID65375485
Molecular FormulaC12H11BrClFO5S
Molecular Weight401.64 g/mol
Exact Mass399.92
IUPAC Nameoxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate
SMILESO=C(OC1CCOCC1)c1cc(F)c(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H11BrClFO5S/c13-11-9(15)5-7(6-10(11)21(14,17)18)12(16)20-8-1-3-19-4-2-8/h5-6,8H,1-4H2
InChIKeyKQPQTDIUOIUQBS-UHFFFAOYSA-N
XLogP2.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.64
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate?
The IUPAC name of oxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate (CID 65375485) is oxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate.
What is the SMILES notation for oxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate?
The canonical SMILES for oxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate is O=C(OC1CCOCC1)c1cc(F)c(Br)c(S(=O)(=O)Cl)c1.
What is the InChIKey of oxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate?
The InChIKey is KQPQTDIUOIUQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFO5S/c13-11-9(15)5-7(6-10(11)21(14,17)18)12(16)20-8-1-3-19-4-2-8/h5-6,8H,1-4H2.
What are the key properties of oxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate?
oxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate has a molecular weight of 401.64 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate is sourced from PubChem (CID 65375485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).