(3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate

C15H12ClNO6S — CID 55371809

IUPAC(3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate
SMILESCc1cc(OC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO6S/c1-9-7-11(4-6-13(9)17(19)20)23-15(18)10-3-5-12(16)14(8-10)24(2,21)22/h3-8H,1-2H3
InChIKeyLCJVBNJSJZJYOC-UHFFFAOYSA-N
MW369.78 g/mol
LogP3.18
Rot. Bonds4

About (3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate

(3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate (PubChem CID 55371809) has the molecular formula C15H12ClNO6S and a molecular weight of 369.78 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate
PubChem CID55371809
Molecular FormulaC15H12ClNO6S
Molecular Weight369.78 g/mol
Exact Mass369.01
IUPAC Name(3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate
SMILESCc1cc(OC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClNO6S/c1-9-7-11(4-6-13(9)17(19)20)23-15(18)10-3-5-12(16)14(8-10)24(2,21)22/h3-8H,1-2H3
InChIKeyLCJVBNJSJZJYOC-UHFFFAOYSA-N
XLogP3.18
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate
CID 55335083
[4-(3-methyl-4-nitrobenzoyl)phenyl] methanesulfonate
CID 23131635
(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate
CID 41423522
(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
CID 733897
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2662068
[4-(2-methoxyethyl)phenyl] 3-methyl-4-nitrobenzoate
CID 8867383
(3,4-dimethylphenyl) 4-methylsulfonylbenzoate
CID 2671374
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
(3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4812731
(4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate
CID 3307499
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
CID 19181898

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate?
The IUPAC name of (3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate (CID 55371809) is (3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate.
What is the SMILES notation for (3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate?
The canonical SMILES for (3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate is Cc1cc(OC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate?
The InChIKey is LCJVBNJSJZJYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO6S/c1-9-7-11(4-6-13(9)17(19)20)23-15(18)10-3-5-12(16)14(8-10)24(2,21)22/h3-8H,1-2H3.
What are the key properties of (3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate?
(3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate has a molecular weight of 369.78 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate is sourced from PubChem (CID 55371809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).