(2-nitro-5-propan-2-ylphenyl) benzenesulfonate

C15H15NO5S — CID 168729041

IUPAC(2-nitro-5-propan-2-ylphenyl) benzenesulfonate
SMILESCC(C)c1ccc([N+](=O)[O-])c(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H15NO5S/c1-11(2)12-8-9-14(16(17)18)15(10-12)21-22(19,20)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyAGKZJNGCEJMDPN-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.49
Rot. Bonds5

About (2-nitro-5-propan-2-ylphenyl) benzenesulfonate

(2-nitro-5-propan-2-ylphenyl) benzenesulfonate (PubChem CID 168729041) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is (2-nitro-5-propan-2-ylphenyl) benzenesulfonate.

Molecular Properties

Compound Name(2-nitro-5-propan-2-ylphenyl) benzenesulfonate
PubChem CID168729041
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name(2-nitro-5-propan-2-ylphenyl) benzenesulfonate
SMILESCC(C)c1ccc([N+](=O)[O-])c(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C15H15NO5S/c1-11(2)12-8-9-14(16(17)18)15(10-12)21-22(19,20)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyAGKZJNGCEJMDPN-UHFFFAOYSA-N
XLogP3.49
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[6-(methylamino)-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl] benzenesulfonate
CID 102239309
2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene
CID 144540108
[3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate
CID 45113894
(5-fluoro-2-nitrophenyl) 4-tert-butylbenzenesulfonate
CID 26949055
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
(4-methyl-2-nitrophenyl) naphthalene-2-sulfonate
CID 26528430
(5-fluoro-2-nitrophenyl) 4-acetylbenzenesulfonate
CID 26949045
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
CID 158735382
CID 158735382
(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26949065

Frequently Asked Questions

What is the IUPAC name of (2-nitro-5-propan-2-ylphenyl) benzenesulfonate?
The IUPAC name of (2-nitro-5-propan-2-ylphenyl) benzenesulfonate (CID 168729041) is (2-nitro-5-propan-2-ylphenyl) benzenesulfonate.
What is the SMILES notation for (2-nitro-5-propan-2-ylphenyl) benzenesulfonate?
The canonical SMILES for (2-nitro-5-propan-2-ylphenyl) benzenesulfonate is CC(C)c1ccc([N+](=O)[O-])c(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (2-nitro-5-propan-2-ylphenyl) benzenesulfonate?
The InChIKey is AGKZJNGCEJMDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-11(2)12-8-9-14(16(17)18)15(10-12)21-22(19,20)13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of (2-nitro-5-propan-2-ylphenyl) benzenesulfonate?
(2-nitro-5-propan-2-ylphenyl) benzenesulfonate has a molecular weight of 321.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-5-propan-2-ylphenyl) benzenesulfonate is sourced from PubChem (CID 168729041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).