4-(Methanesulfonyl)-3-(pyrrolidin-1-yl)benzoic acid

CAS Number: 1000018-48-3
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CS(c(ccc(C(O)=O)c1)c1N1CCCC1)(=O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C12H15NO4S
Molecular Weight
269.32
Drug-likeness
1.5148
CAS
1000018-48-3
InChI key
SPQRLYMDRXWCPI-UHFFFAOYSA-N
SMILES
CS(c(ccc(C(O)=O)c1)c1N1CCCC1)(=O)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000018-48-3
Molecule Name 4-(Methanesulfonyl)-3-(pyrrolidin-1-yl)benzoic acid
Molecular Formula C12H15NO4S
SMILES CS(c(ccc(C(O)=O)c1)c1N1CCCC1)(=O)=O
InChI InChI=1S/C12H15NO4S/c1-18(16,17)11-5-4-9(12(14)15)8-10(11)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChI Key SPQRLYMDRXWCPI-UHFFFAOYSA-N
CanonicalSyTyLFy f5e411ab8ff77399
TotalMolweight 269.32
Molecular Weight 269.32
MonoisotopicMass 269.072179
CLogP 0.6377
CLogS -2.768
H Acceptors 5
H Donors 1
TotalSurfaceArea 190.04
Relative PSA 0.30662
PolarSurfaceArea 83.06
Drug-likeness 1.5148
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.44444
Molecula Flexibility 0.41858
Molecular Complexity 0.77245
Fragments 1
Non HAtoms 18
NonCHAtoms 6
Electronegative Atoms 6
Rotatable Bond 3
Rings Closures 2
Small Rings 2
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 8
Symmetricatoms 3
Amines 1
Aromatic Amines 1
AcidicOxygens 1

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