3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol

C10H11NO6S — CID 102567548

IUPAC3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol
SMILESCCS(=O)(=O)C1c2cc([N+](=O)[O-])ccc2OC1O
InChIInChI=1S/C10H11NO6S/c1-2-18(15,16)9-7-5-6(11(13)14)3-4-8(7)17-10(9)12/h3-5,9-10,12H,2H2,1H3
InChIKeyGAQNQYLJSHSDHX-UHFFFAOYSA-N
MW273.27 g/mol
LogP0.78
Rot. Bonds3

About 3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol

3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol (PubChem CID 102567548) has the molecular formula C10H11NO6S and a molecular weight of 273.27 g/mol. Its IUPAC name is 3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol.

Molecular Properties

Compound Name3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol
PubChem CID102567548
Molecular FormulaC10H11NO6S
Molecular Weight273.27 g/mol
Exact Mass273.03
IUPAC Name3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol
SMILESCCS(=O)(=O)C1c2cc([N+](=O)[O-])ccc2OC1O
InChIInChI=1S/C10H11NO6S/c1-2-18(15,16)9-7-5-6(11(13)14)3-4-8(7)17-10(9)12/h3-5,9-10,12H,2H2,1H3
InChIKeyGAQNQYLJSHSDHX-UHFFFAOYSA-N
XLogP0.78
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 50.78
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

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ethyl N-(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)-N-propylcarbamate
CID 70529718
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
(3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid
CID 13222945
(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 15430149
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542
(1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol
CID 45093035
(1R)-1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 59952045
4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol?
The IUPAC name of 3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol (CID 102567548) is 3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol.
What is the SMILES notation for 3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol?
The canonical SMILES for 3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol is CCS(=O)(=O)C1c2cc([N+](=O)[O-])ccc2OC1O.
What is the InChIKey of 3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol?
The InChIKey is GAQNQYLJSHSDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6S/c1-2-18(15,16)9-7-5-6(11(13)14)3-4-8(7)17-10(9)12/h3-5,9-10,12H,2H2,1H3.
What are the key properties of 3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol?
3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol has a molecular weight of 273.27 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol is sourced from PubChem (CID 102567548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).