4-(2-nitroethylsulfonyl)phenol

C8H9NO5S — CID 174789289

IUPAC4-(2-nitroethylsulfonyl)phenol
SMILESO=[N+]([O-])CCS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C8H9NO5S/c10-7-1-3-8(4-2-7)15(13,14)6-5-9(11)12/h1-4,10H,5-6H2
InChIKeyFSZLRCTTWUKHDD-UHFFFAOYSA-N
MW231.23 g/mol
LogP0.44
Rot. Bonds4

About 4-(2-nitroethylsulfonyl)phenol

4-(2-nitroethylsulfonyl)phenol (PubChem CID 174789289) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is 4-(2-nitroethylsulfonyl)phenol.

Molecular Properties

Compound Name4-(2-nitroethylsulfonyl)phenol
PubChem CID174789289
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name4-(2-nitroethylsulfonyl)phenol
SMILESO=[N+]([O-])CCS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C8H9NO5S/c10-7-1-3-8(4-2-7)15(13,14)6-5-9(11)12/h1-4,10H,5-6H2
InChIKeyFSZLRCTTWUKHDD-UHFFFAOYSA-N
XLogP0.44
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.44
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-nitroethylsulfonyl)phenol?
The IUPAC name of 4-(2-nitroethylsulfonyl)phenol (CID 174789289) is 4-(2-nitroethylsulfonyl)phenol.
What is the SMILES notation for 4-(2-nitroethylsulfonyl)phenol?
The canonical SMILES for 4-(2-nitroethylsulfonyl)phenol is O=[N+]([O-])CCS(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of 4-(2-nitroethylsulfonyl)phenol?
The InChIKey is FSZLRCTTWUKHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c10-7-1-3-8(4-2-7)15(13,14)6-5-9(11)12/h1-4,10H,5-6H2.
What are the key properties of 4-(2-nitroethylsulfonyl)phenol?
4-(2-nitroethylsulfonyl)phenol has a molecular weight of 231.23 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitroethylsulfonyl)phenol is sourced from PubChem (CID 174789289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).