(2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate

C20H13ClFNO6S — CID 1293578

IUPAC(2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13ClFNO6S/c21-17-5-3-6-18(22)16(17)12-29-20(24)15-4-1-2-7-19(15)30(27,28)14-10-8-13(9-11-14)23(25)26/h1-11H,12H2
InChIKeyKVPXZZLYUPLGBS-UHFFFAOYSA-N
MW449.84 g/mol
LogP4.58
Rot. Bonds6

About (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate

(2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate (PubChem CID 1293578) has the molecular formula C20H13ClFNO6S and a molecular weight of 449.84 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate
PubChem CID1293578
Molecular FormulaC20H13ClFNO6S
Molecular Weight449.84 g/mol
Exact Mass449.01
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H13ClFNO6S/c21-17-5-3-6-18(22)16(17)12-29-20(24)15-4-1-2-7-19(15)30(27,28)14-10-8-13(9-11-14)23(25)26/h1-11H,12H2
InChIKeyKVPXZZLYUPLGBS-UHFFFAOYSA-N
XLogP4.58
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.84
LogP ≤ 54.58
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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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate (CID 1293578) is (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate is O=C(OCc1c(F)cccc1Cl)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate?
The InChIKey is KVPXZZLYUPLGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFNO6S/c21-17-5-3-6-18(22)16(17)12-29-20(24)15-4-1-2-7-19(15)30(27,28)14-10-8-13(9-11-14)23(25)26/h1-11H,12H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate?
(2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate has a molecular weight of 449.84 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2-(4-nitrophenyl)sulfonylbenzoate is sourced from PubChem (CID 1293578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).