[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate

C18H17NO7S — CID 25162255

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate
SMILESCc1ccc(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17NO7S/c1-13-7-8-14(11-16(13)19(22)23)17(20)12-26-18(21)9-10-27(24,25)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3
InChIKeyVVMNWLNTFHITPC-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.49
Rot. Bonds8

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate (PubChem CID 25162255) has the molecular formula C18H17NO7S and a molecular weight of 391.40 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate
PubChem CID25162255
Molecular FormulaC18H17NO7S
Molecular Weight391.40 g/mol
Exact Mass391.07
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate
SMILESCc1ccc(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17NO7S/c1-13-7-8-14(11-16(13)19(22)23)17(20)12-26-18(21)9-10-27(24,25)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3
InChIKeyVVMNWLNTFHITPC-UHFFFAOYSA-N
XLogP2.49
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate (CID 25162255) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate is Cc1ccc(C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
The InChIKey is VVMNWLNTFHITPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7S/c1-13-7-8-14(11-16(13)19(22)23)17(20)12-26-18(21)9-10-27(24,25)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate has a molecular weight of 391.40 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 25162255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).