sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate

C16H17NNaO6P — CID 14886425

IUPACsodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate
SMILESCC(C)(C)c1cccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)c1.[Na+]
InChIInChI=1S/C16H18NO6P.Na/c1-16(2,3)12-5-4-6-15(11-12)23-24(20,21)22-14-9-7-13(8-10-14)17(18)19;/h4-11H,1-3H3,(H,20,21);/q;+1/p-1
InChIKeyJQZGBKRUZWFJAY-UHFFFAOYSA-M
MW373.28 g/mol
LogP0.82
Rot. Bonds5

About sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate

sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate (PubChem CID 14886425) has the molecular formula C16H17NNaO6P and a molecular weight of 373.28 g/mol. Its IUPAC name is sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate.

Molecular Properties

Compound Namesodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate
PubChem CID14886425
Molecular FormulaC16H17NNaO6P
Molecular Weight373.28 g/mol
Exact Mass373.07
IUPAC Namesodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate
SMILESCC(C)(C)c1cccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)c1.[Na+]
InChIInChI=1S/C16H18NO6P.Na/c1-16(2,3)12-5-4-6-15(11-12)23-24(20,21)22-14-9-7-13(8-10-14)17(18)19;/h4-11H,1-3H3,(H,20,21);/q;+1/p-1
InChIKeyJQZGBKRUZWFJAY-UHFFFAOYSA-M
XLogP0.82
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
(4-nitrophenyl) phosphate
CID 4686862
1-tert-butyl-3-(4-nitrophenyl)benzene
CID 165476956
1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene
CID 88777359
1-(4-nitrophenoxy)-3-(trichloromethyl)benzene
CID 12765872
1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene
CID 163584645
(4-nitrophenyl) hydrogen phosphate;silver
CID 173436602
cesium diphenyl phosphate
CID 23664598
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene
CID 91090607
1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene
CID 23434361
(4-nitrophenyl) phenyl propan-2-yl phosphate
CID 11393558

Frequently Asked Questions

What is the IUPAC name of sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate?
The IUPAC name of sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate (CID 14886425) is sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate.
What is the SMILES notation for sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate?
The canonical SMILES for sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate is CC(C)(C)c1cccc(OP(=O)([O-])Oc2ccc([N+](=O)[O-])cc2)c1.[Na+].
What is the InChIKey of sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate?
The InChIKey is JQZGBKRUZWFJAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18NO6P.Na/c1-16(2,3)12-5-4-6-15(11-12)23-24(20,21)22-14-9-7-13(8-10-14)17(18)19;/h4-11H,1-3H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate?
sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate has a molecular weight of 373.28 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate is sourced from PubChem (CID 14886425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).