{4-[(4-methylphenyl)sulfanyl]-3-nitrophenyl}methyl 4-chlorobenzoate

{4-[(4-methylphenyl)sulfanyl]-3-nitrophenyl}methyl 4-chlorobenzoate

CAS: 303988-37-6

Formula: C21H16ClNO4S

SMILES: CC1=CC=C(SC2=C(C=C(COC(=O)C3=CC=C(Cl)C=C3)C=C2)[N+]([O-])=O)C=C1

IUPAC: {4-[(4-methylphenyl)sulfanyl]-3-nitrophenyl}methyl 4-chlorobenzoate

InChI: InChI=1S/C21H16ClNO4S/c1-14-2-9-18(10-3-14)28-20-11-4-15(12-19(20)23(25)26)13-27-21(24)16-5-7-17(22)8-6-16/h2-12H,13H2,1H3

Composition: C (60.94%), H (3.90%), Cl (8.57%), N (3.38%), O (15.46%), S (7.75%)

Molar Mass: 413.87

Atom Count: 44

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	413.0488569
Formal Charge	0
FSP3	0.1
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	XTHGFPSKJRHIQQ-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	111.55
Topological Polar Surface Area	69.44
Polarizability	42.48
Ring Count	3
Rotatable Bond Count	7

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