2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol

C12H17NO5S — CID 55222310

IUPAC2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol
SMILESCCC(O)C(C)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17NO5S/c1-4-12(14)8(2)10-6-5-9(19(3,17)18)7-11(10)13(15)16/h5-8,12,14H,4H2,1-3H3
InChIKeyOLSFREWMSXGHOS-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.87
Rot. Bonds5

About 2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol

2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol (PubChem CID 55222310) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol.

Molecular Properties

Compound Name2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol
PubChem CID55222310
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol
SMILESCCC(O)C(C)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17NO5S/c1-4-12(14)8(2)10-6-5-9(19(3,17)18)7-11(10)13(15)16/h5-8,12,14H,4H2,1-3H3
InChIKeyOLSFREWMSXGHOS-UHFFFAOYSA-N
XLogP1.87
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.87
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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Related Compounds

2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid
CID 104572128
2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene
CID 63205488
4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol
CID 171880422
4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63205723
2-(8-nitroisoquinolin-5-yl)pentan-3-ol
CID 55222309
sodium 1-hydroxy-2-(4-methylsulfonyl-2-nitrophenyl)-3-oxopropane-1-sulfonate
CID 59735504
N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide
CID 126536411
propan-2-yl 2-cyano-2-(4-methylsulfonyl-2-nitrophenyl)acetate
CID 130442262
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
CID 63196881
4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide
CID 63203202

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol?
The IUPAC name of 2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol (CID 55222310) is 2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol.
What is the SMILES notation for 2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol?
The canonical SMILES for 2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol is CCC(O)C(C)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol?
The InChIKey is OLSFREWMSXGHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-4-12(14)8(2)10-6-5-9(19(3,17)18)7-11(10)13(15)16/h5-8,12,14H,4H2,1-3H3.
What are the key properties of 2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol?
2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol has a molecular weight of 287.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol is sourced from PubChem (CID 55222310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).