(2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate

C14H8Cl3NO6S — CID 55335083

IUPAC(2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8Cl3NO6S/c1-25(22,23)12-3-2-7(4-11(12)18(20)21)14(19)24-13-9(16)5-8(15)6-10(13)17/h2-6H,1H3
InChIKeyASAGHSBDFOOWHH-UHFFFAOYSA-N
MW424.65 g/mol
LogP4.18
Rot. Bonds4

About (2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate

(2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 55335083) has the molecular formula C14H8Cl3NO6S and a molecular weight of 424.65 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate
PubChem CID55335083
Molecular FormulaC14H8Cl3NO6S
Molecular Weight424.65 g/mol
Exact Mass422.91
IUPAC Name(2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8Cl3NO6S/c1-25(22,23)12-3-2-7(4-11(12)18(20)21)14(19)24-13-9(16)5-8(15)6-10(13)17/h2-6H,1H3
InChIKeyASAGHSBDFOOWHH-UHFFFAOYSA-N
XLogP4.18
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.65
LogP ≤ 54.18
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-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2078973
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441
2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620204
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620480
[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620370
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620458
(3-methyl-4-nitrophenyl) 4-chloro-3-methylsulfonylbenzoate
CID 55371809
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620157
[1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 43031763
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2114987
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7638365
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of (2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate (CID 55335083) is (2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for (2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is ASAGHSBDFOOWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3NO6S/c1-25(22,23)12-3-2-7(4-11(12)18(20)21)14(19)24-13-9(16)5-8(15)6-10(13)17/h2-6H,1H3.
What are the key properties of (2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate?
(2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 424.65 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 55335083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).