2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one

C11H12ClNO5S — CID 102549766

IUPAC2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one
SMILESCCS(=O)(=O)C(C)(Cl)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12ClNO5S/c1-3-19(17,18)11(2,12)10(14)8-4-6-9(7-5-8)13(15)16/h4-7H,3H2,1-2H3
InChIKeyFDAZYODAPANPNE-UHFFFAOYSA-N
MW305.74 g/mol
LogP2.17
Rot. Bonds5

About 2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one

2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one (PubChem CID 102549766) has the molecular formula C11H12ClNO5S and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one
PubChem CID102549766
Molecular FormulaC11H12ClNO5S
Molecular Weight305.74 g/mol
Exact Mass305.01
IUPAC Name2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one
SMILESCCS(=O)(=O)C(C)(Cl)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12ClNO5S/c1-3-19(17,18)11(2,12)10(14)8-4-6-9(7-5-8)13(15)16/h4-7H,3H2,1-2H3
InChIKeyFDAZYODAPANPNE-UHFFFAOYSA-N
XLogP2.17
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one
CID 102549925
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
(2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone
CID 102443395
ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate
CID 10381184
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734
3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one
CID 102549945
4-nitrobenzoic acid;trimethylsilane
CID 175438853
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
2-methyl-2-(4-nitrophenyl)butanoyl chloride
CID 117047860
2,2-diamino-1-(4-nitrophenyl)nonan-1-one
CID 142402457
butane-1-sulfonamide;4-nitrobenzoic acid
CID 174382044

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one?
The IUPAC name of 2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one (CID 102549766) is 2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one is CCS(=O)(=O)C(C)(Cl)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one?
The InChIKey is FDAZYODAPANPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5S/c1-3-19(17,18)11(2,12)10(14)8-4-6-9(7-5-8)13(15)16/h4-7H,3H2,1-2H3.
What are the key properties of 2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one?
2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one has a molecular weight of 305.74 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 102549766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).