(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate

C15H11Cl2NO6S — CID 2078973

IUPAC(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl2NO6S/c1-25(22,23)14-5-3-9(6-13(14)18(20)21)15(19)24-8-10-2-4-11(16)7-12(10)17/h2-7H,8H2,1H3
InChIKeySBMIYQJVHSTILC-UHFFFAOYSA-N
MW404.23 g/mol
LogP3.66
Rot. Bonds5

About (2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate

(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2078973) has the molecular formula C15H11Cl2NO6S and a molecular weight of 404.23 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2078973
Molecular FormulaC15H11Cl2NO6S
Molecular Weight404.23 g/mol
Exact Mass402.97
IUPAC Name(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl2NO6S/c1-25(22,23)14-5-3-9(6-13(14)18(20)21)15(19)24-8-10-2-4-11(16)7-12(10)17/h2-7H,8H2,1H3
InChIKeySBMIYQJVHSTILC-UHFFFAOYSA-N
XLogP3.66
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 53.66
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'}

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441
(2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate
CID 55335083
2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620204
(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7638369
(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7273528
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620480
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620458
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2114987
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883
(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2475853
(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 42985548
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of (2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate (CID 2078973) is (2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for (2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is SBMIYQJVHSTILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO6S/c1-25(22,23)14-5-3-9(6-13(14)18(20)21)15(19)24-8-10-2-4-11(16)7-12(10)17/h2-7H,8H2,1H3.
What are the key properties of (2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate?
(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 404.23 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2078973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).