C1C(=CS(=O)(=O)CC2=CC(=CC=C2)C(=O)O)CN1C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
Name: 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene]methylsulfonylmethyl]benzoic acid
SMILES: C1C(=CS(=O)(=O)CC2=CC(=CC=C2)C(=O)O)CN1C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl

Molecular Processing

Molecular formula
C25H21Cl2NO4S
Molecular weight
502.42
Exact mass
501.0568
XLogP
5.6
TPSA
74.68
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
7
Heavy atoms
33
Rings
4
Aromatic rings
3
Saturated rings
1
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.16
Molar refractivity
130.43

Supplementary Information

InChIKey: ZUQQILFPHCUUQO-UHFFFAOYSA-N
Synonyms
SCHEMBL6011655ZUQQILFPHCUUQO-UHFFFAOYSA-N3-({1-[bis(4-chlorophenyl)methyl]-azetidin-3-ylidene}methanesulfonylmethyl)benzoic acid3-({1-[bis(4-chlorophenyl)methyl]azetidin-3-ylidene}methanesulfonylmethyl)benzoic acid
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Involved in 49 reactions→

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