4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene

C10H13NO5S — CID 4800385

IUPAC4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO5S/c1-7(2)16-10-5-4-8(17(3,14)15)6-9(10)11(12)13/h4-7H,1-3H3
InChIKeyCCEADYZDOBHDRL-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.79
Rot. Bonds4

About 4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene

4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene (PubChem CID 4800385) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene.

Molecular Properties

Compound Name4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene
PubChem CID4800385
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO5S/c1-7(2)16-10-5-4-8(17(3,14)15)6-9(10)11(12)13/h4-7H,1-3H3
InChIKeyCCEADYZDOBHDRL-UHFFFAOYSA-N
XLogP1.79
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene?
The IUPAC name of 4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene (CID 4800385) is 4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene.
What is the SMILES notation for 4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene?
The canonical SMILES for 4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene is CC(C)Oc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene?
The InChIKey is CCEADYZDOBHDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-7(2)16-10-5-4-8(17(3,14)15)6-9(10)11(12)13/h4-7H,1-3H3.
What are the key properties of 4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene?
4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene has a molecular weight of 259.28 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-nitro-1-propan-2-yloxybenzene is sourced from PubChem (CID 4800385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).