(4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium

C9H11NO5PS+ — CID 173115333

IUPAC(4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium
SMILESCC(C)S(=O)(=O)c1cc([PH+]=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10NO5PS/c1-6(2)17(14,15)9-5-7(16-13)3-4-8(9)10(11)12/h3-6H,1-2H3/p+1
InChIKeyWNTUAZLLFHXYMY-UHFFFAOYSA-O
MW276.23 g/mol
LogP1.43
Rot. Bonds4

About (4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium

(4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium (PubChem CID 173115333) has the molecular formula C9H11NO5PS+ and a molecular weight of 276.23 g/mol. Its IUPAC name is (4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium.

Molecular Properties

Compound Name(4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium
PubChem CID173115333
Molecular FormulaC9H11NO5PS+
Molecular Weight276.23 g/mol
Exact Mass276.01
IUPAC Name(4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium
SMILESCC(C)S(=O)(=O)c1cc([PH+]=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10NO5PS/c1-6(2)17(14,15)9-5-7(16-13)3-4-8(9)10(11)12/h3-6H,1-2H3/p+1
InChIKeyWNTUAZLLFHXYMY-UHFFFAOYSA-O
XLogP1.43
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 51.43
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-dimethylphosphoryl-1-nitro-2-propan-2-ylsulfonylbenzene
CID 67052695
4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
CID 45156878
4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene
CID 56945987
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
4-nitro-3-propan-2-yloxybenzenesulfonamide
CID 83012857
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004393
5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide
CID 115632061
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzenesulfonamide
CID 62150204
1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine
CID 81189904

Frequently Asked Questions

What is the IUPAC name of (4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium?
The IUPAC name of (4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium (CID 173115333) is (4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium.
What is the SMILES notation for (4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium?
The canonical SMILES for (4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium is CC(C)S(=O)(=O)c1cc([PH+]=O)ccc1[N+](=O)[O-].
What is the InChIKey of (4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium?
The InChIKey is WNTUAZLLFHXYMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10NO5PS/c1-6(2)17(14,15)9-5-7(16-13)3-4-8(9)10(11)12/h3-6H,1-2H3/p+1.
What are the key properties of (4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium?
(4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium has a molecular weight of 276.23 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-3-propan-2-ylsulfonylphenyl)-oxophosphanium is sourced from PubChem (CID 173115333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).