4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene

C11H16NO5PS — CID 67052695

IUPAC4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1cc(P(C)(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16NO5PS/c1-8(2)19(16,17)11-7-9(18(3,4)15)5-6-10(11)12(13)14/h5-8H,1-4H3
InChIKeyDKNGSQUNAZVHHU-UHFFFAOYSA-N
MW305.29 g/mol
LogP2.02
Rot. Bonds4

About 4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene

4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene (PubChem CID 67052695) has the molecular formula C11H16NO5PS and a molecular weight of 305.29 g/mol. Its IUPAC name is 4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene
PubChem CID67052695
Molecular FormulaC11H16NO5PS
Molecular Weight305.29 g/mol
Exact Mass305.05
IUPAC Name4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1cc(P(C)(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16NO5PS/c1-8(2)19(16,17)11-7-9(18(3,4)15)5-6-10(11)12(13)14/h5-8H,1-4H3
InChIKeyDKNGSQUNAZVHHU-UHFFFAOYSA-N
XLogP2.02
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.02
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium
CID 173115333
4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene
CID 56945987
4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
CID 45156878
1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene
CID 159336961
2-aminoethyl-dimethyl-(2-nitro-4-propan-2-ylsulfonylphenyl)azanium
CID 68873680
5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide
CID 115632061
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine
CID 81189904
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzenesulfonamide
CID 62150204
1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole
CID 118549642
5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide
CID 177043028
4-(2-nitrophenyl)sulfonylpentan-2-one
CID 64705039

Frequently Asked Questions

What is the IUPAC name of 4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene?
The IUPAC name of 4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene (CID 67052695) is 4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene?
The canonical SMILES for 4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene is CC(C)S(=O)(=O)c1cc(P(C)(C)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene?
The InChIKey is DKNGSQUNAZVHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO5PS/c1-8(2)19(16,17)11-7-9(18(3,4)15)5-6-10(11)12(13)14/h5-8H,1-4H3.
What are the key properties of 4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene?
4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene has a molecular weight of 305.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 67052695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).