methyl 4-(4-nitrophenyl)sulfonylbenzoate

C14H11NO6S — CID 3256609

IUPACmethyl 4-(4-nitrophenyl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H11NO6S/c1-21-14(16)10-2-6-12(7-3-10)22(19,20)13-8-4-11(5-9-13)15(17)18/h2-9H,1H3
InChIKeyBVHZCPIHPHQVPP-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.21
Rot. Bonds4

About methyl 4-(4-nitrophenyl)sulfonylbenzoate

methyl 4-(4-nitrophenyl)sulfonylbenzoate (PubChem CID 3256609) has the molecular formula C14H11NO6S and a molecular weight of 321.31 g/mol. Its IUPAC name is methyl 4-(4-nitrophenyl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-nitrophenyl)sulfonylbenzoate
PubChem CID3256609
Molecular FormulaC14H11NO6S
Molecular Weight321.31 g/mol
Exact Mass321.03
IUPAC Namemethyl 4-(4-nitrophenyl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H11NO6S/c1-21-14(16)10-2-6-12(7-3-10)22(19,20)13-8-4-11(5-9-13)15(17)18/h2-9H,1H3
InChIKeyBVHZCPIHPHQVPP-UHFFFAOYSA-N
XLogP2.21
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.21
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 methyl 4-(4-nitrophenyl)sulfonylbenzoate?
The IUPAC name of methyl 4-(4-nitrophenyl)sulfonylbenzoate (CID 3256609) is methyl 4-(4-nitrophenyl)sulfonylbenzoate.
What is the SMILES notation for methyl 4-(4-nitrophenyl)sulfonylbenzoate?
The canonical SMILES for methyl 4-(4-nitrophenyl)sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 4-(4-nitrophenyl)sulfonylbenzoate?
The InChIKey is BVHZCPIHPHQVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6S/c1-21-14(16)10-2-6-12(7-3-10)22(19,20)13-8-4-11(5-9-13)15(17)18/h2-9H,1H3.
What are the key properties of methyl 4-(4-nitrophenyl)sulfonylbenzoate?
methyl 4-(4-nitrophenyl)sulfonylbenzoate has a molecular weight of 321.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-nitrophenyl)sulfonylbenzoate is sourced from PubChem (CID 3256609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).