4-(benzenesulfonyl)-2-nitrophenol

C12H9NO5S — CID 15933344

IUPAC4-(benzenesulfonyl)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2ccccc2)ccc1O
InChIInChI=1S/C12H9NO5S/c14-12-7-6-10(8-11(12)13(15)16)19(17,18)9-4-2-1-3-5-9/h1-8,14H
InChIKeyKATRASQPUDIQOV-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.13
Rot. Bonds3

About 4-(benzenesulfonyl)-2-nitrophenol

4-(benzenesulfonyl)-2-nitrophenol (PubChem CID 15933344) has the molecular formula C12H9NO5S and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-nitrophenol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-nitrophenol
PubChem CID15933344
Molecular FormulaC12H9NO5S
Molecular Weight279.27 g/mol
Exact Mass279.02
IUPAC Name4-(benzenesulfonyl)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2ccccc2)ccc1O
InChIInChI=1S/C12H9NO5S/c14-12-7-6-10(8-11(12)13(15)16)19(17,18)9-4-2-1-3-5-9/h1-8,14H
InChIKeyKATRASQPUDIQOV-UHFFFAOYSA-N
XLogP2.13
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.13
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-(benzenesulfonyl)-2-nitrophenol?
The IUPAC name of 4-(benzenesulfonyl)-2-nitrophenol (CID 15933344) is 4-(benzenesulfonyl)-2-nitrophenol.
What is the SMILES notation for 4-(benzenesulfonyl)-2-nitrophenol?
The canonical SMILES for 4-(benzenesulfonyl)-2-nitrophenol is O=[N+]([O-])c1cc(S(=O)(=O)c2ccccc2)ccc1O.
What is the InChIKey of 4-(benzenesulfonyl)-2-nitrophenol?
The InChIKey is KATRASQPUDIQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5S/c14-12-7-6-10(8-11(12)13(15)16)19(17,18)9-4-2-1-3-5-9/h1-8,14H.
What are the key properties of 4-(benzenesulfonyl)-2-nitrophenol?
4-(benzenesulfonyl)-2-nitrophenol has a molecular weight of 279.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-nitrophenol is sourced from PubChem (CID 15933344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).