3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one

C10H11NO6S — CID 102549945

IUPAC3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one
SMILESCS(=O)(=O)C(CO)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO6S/c1-18(16,17)9(6-12)10(13)7-2-4-8(5-3-7)11(14)15/h2-5,9,12H,6H2,1H3
InChIKeyLUAYAGQQQDAPFQ-UHFFFAOYSA-N
MW273.27 g/mol
LogP0.18
Rot. Bonds5

About 3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one

3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one (PubChem CID 102549945) has the molecular formula C10H11NO6S and a molecular weight of 273.27 g/mol. Its IUPAC name is 3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one
PubChem CID102549945
Molecular FormulaC10H11NO6S
Molecular Weight273.27 g/mol
Exact Mass273.03
IUPAC Name3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one
SMILESCS(=O)(=O)C(CO)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO6S/c1-18(16,17)9(6-12)10(13)7-2-4-8(5-3-7)11(14)15/h2-5,9,12H,6H2,1H3
InChIKeyLUAYAGQQQDAPFQ-UHFFFAOYSA-N
XLogP0.18
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 50.18
H-Bond Donors ≤ 51
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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Related Compounds

1-(4-aminophenyl)-3-hydroxy-2-methylsulfonylpropan-1-one
CID 102549946
2-(benzenesulfonyl)-1-(4-nitrophenyl)butan-1-one
CID 10854095
(2R)-2-amino-3-hydroxy-1-(4-nitrophenyl)propan-1-one;hydrochloride
CID 141020867
2,2-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999
2-bromo-1-(4-nitrophenyl)pentan-1-one
CID 11666378
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one
CID 125484709
(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one
CID 130354988
1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene
CID 125465470
N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide
CID 43573013
2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one
CID 102549766
2-chloro-1-(4-nitrophenyl)hexan-1-one
CID 174799830

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one?
The IUPAC name of 3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one (CID 102549945) is 3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one is CS(=O)(=O)C(CO)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one?
The InChIKey is LUAYAGQQQDAPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6S/c1-18(16,17)9(6-12)10(13)7-2-4-8(5-3-7)11(14)15/h2-5,9,12H,6H2,1H3.
What are the key properties of 3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one?
3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one has a molecular weight of 273.27 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylsulfonyl-1-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 102549945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).