(2-methylsulfonyl-5-nitrophenyl)methanol

C8H9NO5S — CID 22316955

IUPAC(2-methylsulfonyl-5-nitrophenyl)methanol
SMILESCS(=O)(=O)c1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C8H9NO5S/c1-15(13,14)8-3-2-7(9(11)12)4-6(8)5-10/h2-4,10H,5H2,1H3
InChIKeyYKKFYSJKJJAAGI-UHFFFAOYSA-N
MW231.23 g/mol
LogP0.49
Rot. Bonds3

About (2-methylsulfonyl-5-nitrophenyl)methanol

(2-methylsulfonyl-5-nitrophenyl)methanol (PubChem CID 22316955) has the molecular formula C8H9NO5S and a molecular weight of 231.23 g/mol. Its IUPAC name is (2-methylsulfonyl-5-nitrophenyl)methanol.

Molecular Properties

Compound Name(2-methylsulfonyl-5-nitrophenyl)methanol
PubChem CID22316955
Molecular FormulaC8H9NO5S
Molecular Weight231.23 g/mol
Exact Mass231.02
IUPAC Name(2-methylsulfonyl-5-nitrophenyl)methanol
SMILESCS(=O)(=O)c1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C8H9NO5S/c1-15(13,14)8-3-2-7(9(11)12)4-6(8)5-10/h2-4,10H,5H2,1H3
InChIKeyYKKFYSJKJJAAGI-UHFFFAOYSA-N
XLogP0.49
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.49
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 (2-methylsulfonyl-5-nitrophenyl)methanol?
The IUPAC name of (2-methylsulfonyl-5-nitrophenyl)methanol (CID 22316955) is (2-methylsulfonyl-5-nitrophenyl)methanol.
What is the SMILES notation for (2-methylsulfonyl-5-nitrophenyl)methanol?
The canonical SMILES for (2-methylsulfonyl-5-nitrophenyl)methanol is CS(=O)(=O)c1ccc([N+](=O)[O-])cc1CO.
What is the InChIKey of (2-methylsulfonyl-5-nitrophenyl)methanol?
The InChIKey is YKKFYSJKJJAAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S/c1-15(13,14)8-3-2-7(9(11)12)4-6(8)5-10/h2-4,10H,5H2,1H3.
What are the key properties of (2-methylsulfonyl-5-nitrophenyl)methanol?
(2-methylsulfonyl-5-nitrophenyl)methanol has a molecular weight of 231.23 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonyl-5-nitrophenyl)methanol is sourced from PubChem (CID 22316955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).