(4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate

C16H15NO6S — CID 9452462

IUPAC(4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO6S/c18-16(10-11-24(21,22)15-4-2-1-3-5-15)23-12-13-6-8-14(9-7-13)17(19)20/h1-9H,10-12H2
InChIKeyVVBKLBIXEBDTQK-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.50
Rot. Bonds7

About (4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate

(4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate (PubChem CID 9452462) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate
PubChem CID9452462
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name(4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO6S/c18-16(10-11-24(21,22)15-4-2-1-3-5-15)23-12-13-6-8-14(9-7-13)17(19)20/h1-9H,10-12H2
InChIKeyVVBKLBIXEBDTQK-UHFFFAOYSA-N
XLogP2.50
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.50
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 (4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate?
The IUPAC name of (4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate (CID 9452462) is (4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate is O=C(CCS(=O)(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate?
The InChIKey is VVBKLBIXEBDTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c18-16(10-11-24(21,22)15-4-2-1-3-5-15)23-12-13-6-8-14(9-7-13)17(19)20/h1-9H,10-12H2.
What are the key properties of (4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate?
(4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate has a molecular weight of 349.36 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 9452462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).