2-(4-nitrophenyl)sulfonyl-1-phenylethanone

C14H11NO5S — CID 11088058

IUPAC2-(4-nitrophenyl)sulfonyl-1-phenylethanone
SMILESO=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C14H11NO5S/c16-14(11-4-2-1-3-5-11)10-21(19,20)13-8-6-12(7-9-13)15(17)18/h1-9H,10H2
InChIKeyGSMSMIWBPBQROJ-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.25
Rot. Bonds5

About 2-(4-nitrophenyl)sulfonyl-1-phenylethanone

2-(4-nitrophenyl)sulfonyl-1-phenylethanone (PubChem CID 11088058) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfonyl-1-phenylethanone.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfonyl-1-phenylethanone
PubChem CID11088058
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name2-(4-nitrophenyl)sulfonyl-1-phenylethanone
SMILESO=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C14H11NO5S/c16-14(11-4-2-1-3-5-11)10-21(19,20)13-8-6-12(7-9-13)15(17)18/h1-9H,10H2
InChIKeyGSMSMIWBPBQROJ-UHFFFAOYSA-N
XLogP2.25
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
2-(benzenesulfonyl)-1-phenylethanone;fluoroform
CID 175573425
2-[4-[(4-phenacylsulfonylphenyl)methyl]phenyl]sulfonyl-1-phenylethanone
CID 4607170
2-(4-bromophenyl)sulfonyl-1-phenylethanone
CID 765822
1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone
CID 162413850
1-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
CID 102266574
2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone
CID 70940154
benzamide;4-nitrobenzenesulfonic acid
CID 131869489
1-phenyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylethanone
CID 175018322
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
lithium 2-(4-benzoylphenyl)sulfonylacetate
CID 139892196
phenacyl 2-(4-nitrophenyl)sulfonylbenzoate
CID 1294907

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfonyl-1-phenylethanone?
The IUPAC name of 2-(4-nitrophenyl)sulfonyl-1-phenylethanone (CID 11088058) is 2-(4-nitrophenyl)sulfonyl-1-phenylethanone.
What is the SMILES notation for 2-(4-nitrophenyl)sulfonyl-1-phenylethanone?
The canonical SMILES for 2-(4-nitrophenyl)sulfonyl-1-phenylethanone is O=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfonyl-1-phenylethanone?
The InChIKey is GSMSMIWBPBQROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5S/c16-14(11-4-2-1-3-5-11)10-21(19,20)13-8-6-12(7-9-13)15(17)18/h1-9H,10H2.
What are the key properties of 2-(4-nitrophenyl)sulfonyl-1-phenylethanone?
2-(4-nitrophenyl)sulfonyl-1-phenylethanone has a molecular weight of 305.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfonyl-1-phenylethanone is sourced from PubChem (CID 11088058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).