2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol

C10H13NO7S — CID 56621447

IUPAC2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol
SMILESCOc1cc(S(=O)(=O)CCO)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO7S/c1-17-8-6-10(19(15,16)4-3-12)9(18-2)5-7(8)11(13)14/h5-6,12H,3-4H2,1-2H3
InChIKeyBOVWYQMLLAPNSN-UHFFFAOYSA-N
MW291.28 g/mol
LogP0.38
Rot. Bonds6

About 2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol

2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol (PubChem CID 56621447) has the molecular formula C10H13NO7S and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol.

Molecular Properties

Compound Name2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol
PubChem CID56621447
Molecular FormulaC10H13NO7S
Molecular Weight291.28 g/mol
Exact Mass291.04
IUPAC Name2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol
SMILESCOc1cc(S(=O)(=O)CCO)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO7S/c1-17-8-6-10(19(15,16)4-3-12)9(18-2)5-7(8)11(13)14/h5-6,12H,3-4H2,1-2H3
InChIKeyBOVWYQMLLAPNSN-UHFFFAOYSA-N
XLogP0.38
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol?
The IUPAC name of 2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol (CID 56621447) is 2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol.
What is the SMILES notation for 2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol?
The canonical SMILES for 2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol is COc1cc(S(=O)(=O)CCO)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol?
The InChIKey is BOVWYQMLLAPNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO7S/c1-17-8-6-10(19(15,16)4-3-12)9(18-2)5-7(8)11(13)14/h5-6,12H,3-4H2,1-2H3.
What are the key properties of 2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol?
2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol has a molecular weight of 291.28 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-4-nitrophenyl)sulfonylethanol is sourced from PubChem (CID 56621447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).