2-ethylsulfonyl-1-(4-nitrophenyl)ethanol

C10H13NO5S — CID 102548736

IUPAC2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
SMILESCCS(=O)(=O)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO5S/c1-2-17(15,16)7-10(12)8-3-5-9(6-4-8)11(13)14/h3-6,10,12H,2,7H2,1H3
InChIKeyBVATWAHRLDSNQU-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.06
Rot. Bonds5

About 2-ethylsulfonyl-1-(4-nitrophenyl)ethanol

2-ethylsulfonyl-1-(4-nitrophenyl)ethanol (PubChem CID 102548736) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-ethylsulfonyl-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
PubChem CID102548736
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
SMILESCCS(=O)(=O)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO5S/c1-2-17(15,16)7-10(12)8-3-5-9(6-4-8)11(13)14/h3-6,10,12H,2,7H2,1H3
InChIKeyBVATWAHRLDSNQU-UHFFFAOYSA-N
XLogP1.06
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
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-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium
CID 6918909
bis(4-nitrophenyl)methanol
CID 12768612
2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide
CID 125463838
2-(4-ethylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 82215931
1-(4-nitrophenyl)-2-(N,N',S-triphenylsulfonodiimidoyl)ethanol
CID 132966605
(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol
CID 78933303

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-ethylsulfonyl-1-(4-nitrophenyl)ethanol (CID 102548736) is 2-ethylsulfonyl-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-ethylsulfonyl-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-ethylsulfonyl-1-(4-nitrophenyl)ethanol is CCS(=O)(=O)CC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethylsulfonyl-1-(4-nitrophenyl)ethanol?
The InChIKey is BVATWAHRLDSNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-2-17(15,16)7-10(12)8-3-5-9(6-4-8)11(13)14/h3-6,10,12H,2,7H2,1H3.
What are the key properties of 2-ethylsulfonyl-1-(4-nitrophenyl)ethanol?
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol has a molecular weight of 259.28 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 102548736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).