2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol

C10H13NO8S2 — CID 160583182

IUPAC2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)CCO)c1S(=O)(=O)CCO
InChIInChI=1S/C10H13NO8S2/c12-4-6-20(16,17)9-3-1-2-8(11(14)15)10(9)21(18,19)7-5-13/h1-3,12-13H,4-7H2
InChIKeyRCAYRDYKIJDQEO-UHFFFAOYSA-N
MW339.35 g/mol
LogP-0.87
Rot. Bonds7

About 2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol

2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol (PubChem CID 160583182) has the molecular formula C10H13NO8S2 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol.

Molecular Properties

Compound Name2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol
PubChem CID160583182
Molecular FormulaC10H13NO8S2
Molecular Weight339.35 g/mol
Exact Mass339.01
IUPAC Name2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)CCO)c1S(=O)(=O)CCO
InChIInChI=1S/C10H13NO8S2/c12-4-6-20(16,17)9-3-1-2-8(11(14)15)10(9)21(18,19)7-5-13/h1-3,12-13H,4-7H2
InChIKeyRCAYRDYKIJDQEO-UHFFFAOYSA-N
XLogP-0.87
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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CID 11312262
1-chloro-3-nitro-2-propylsulfonylbenzene
CID 117063576
2-(2-methyl-6-nitrophenyl)sulfonylethanesulfonamide
CID 113334102
1-(3-bromopropylsulfonyl)-2-nitrobenzene
CID 43439359
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine
CID 64646129
3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol
CID 64898211
2-methylsulfonyl-3-nitrobenzenesulfonamide
CID 142790539
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
6-(2-nitrophenyl)sulfonylhexan-3-one
CID 106808564
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
2-(bromomethylsulfonyl)-1-chloro-3-nitrobenzene
CID 89156894

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol?
The IUPAC name of 2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol (CID 160583182) is 2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol.
What is the SMILES notation for 2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol?
The canonical SMILES for 2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol is O=[N+]([O-])c1cccc(S(=O)(=O)CCO)c1S(=O)(=O)CCO.
What is the InChIKey of 2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol?
The InChIKey is RCAYRDYKIJDQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO8S2/c12-4-6-20(16,17)9-3-1-2-8(11(14)15)10(9)21(18,19)7-5-13/h1-3,12-13H,4-7H2.
What are the key properties of 2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol?
2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol has a molecular weight of 339.35 g/mol, XLogP of -0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethylsulfonyl)-3-nitrophenyl]sulfonylethanol is sourced from PubChem (CID 160583182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).