4-(4-Bromo-2-fluorobenzene-1-sulfonyl)morpholine

CAS Number: 1000068-42-7
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O=S(c(ccc(Br)c1)c1F)(N1CCOCC1)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C10H11NO3BrFS
Molecular Weight
324.169
Drug-likeness
-2.2263
CAS
1000068-42-7
InChI key
BQYQHCWRUSXGLN-UHFFFAOYSA-N
SMILES
O=S(c(ccc(Br)c1)c1F)(N1CCOCC1)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000068-42-7
Molecule Name 4-(4-Bromo-2-fluorobenzene-1-sulfonyl)morpholine
Molecular Formula C10H11NO3BrFS
SMILES O=S(c(ccc(Br)c1)c1F)(N1CCOCC1)=O
InChI InChI=1S/C10H11BrFNO3S/c11-8-1-2-10(9(12)7-8)17(14,15)13-3-5-16-6-4-13/h1-2,7H,3-6H2
InChI Key BQYQHCWRUSXGLN-UHFFFAOYSA-N
CanonicalSyTyLFy f4377f1b6148921
TotalMolweight 324.169
Molecular Weight 324.169
MonoisotopicMass 322.962703
CLogP 1.5284
CLogS -1.97
H Acceptors 4
TotalSurfaceArea 188.66
Relative PSA 0.22331
PolarSurfaceArea 54.99
Drug-likeness -2.2263
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.58824
Molecula Flexibility 0.45532
Molecular Complexity 0.70898
Fragments 1
Non HAtoms 17
NonCHAtoms 7
Electronegative Atoms 7
Rotatable Bond 1
Rings Closures 2
Small Rings 2
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 6
Symmetricatoms 3
Amides 1

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