2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid

C9H12NO6PS — CID 102409072

IUPAC2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid
SMILESCC(O)COP(=O)(O)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12NO6PS/c1-7(11)6-16-17(14,15)18-9-4-2-8(3-5-9)10(12)13/h2-5,7,11H,6H2,1H3,(H,14,15)
InChIKeyYXHFWDKJJOGYKR-UHFFFAOYSA-N
MW293.24 g/mol
LogP2.18
Rot. Bonds6

About 2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid

2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid (PubChem CID 102409072) has the molecular formula C9H12NO6PS and a molecular weight of 293.24 g/mol. Its IUPAC name is 2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid.

Molecular Properties

Compound Name2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid
PubChem CID102409072
Molecular FormulaC9H12NO6PS
Molecular Weight293.24 g/mol
Exact Mass293.01
IUPAC Name2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid
SMILESCC(O)COP(=O)(O)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12NO6PS/c1-7(11)6-16-17(14,15)18-9-4-2-8(3-5-9)10(12)13/h2-5,7,11H,6H2,1H3,(H,14,15)
InChIKeyYXHFWDKJJOGYKR-UHFFFAOYSA-N
XLogP2.18
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.18
H-Bond Donors ≤ 52
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

1-diethoxyphosphorylsulfanyl-4-nitrobenzene
CID 3032440
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
(2R)-1-(5-nitropyrimidin-2-yl)oxypropan-2-ol
CID 139508595
5-(4-nitrophenyl)pent-4-yn-2-ol
CID 10910665
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
2-(4-nitrophenyl)propylphosphonic acid
CID 174308043
1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
5-hydroxyhexyl 4-nitrobenzoate
CID 68629782
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 83031881
1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid
CID 159973391
[(5R)-5-hydroxyhexyl] 4-nitrobenzoate
CID 68629778
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid?
The IUPAC name of 2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid (CID 102409072) is 2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid.
What is the SMILES notation for 2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid?
The canonical SMILES for 2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid is CC(O)COP(=O)(O)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid?
The InChIKey is YXHFWDKJJOGYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO6PS/c1-7(11)6-16-17(14,15)18-9-4-2-8(3-5-9)10(12)13/h2-5,7,11H,6H2,1H3,(H,14,15).
What are the key properties of 2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid?
2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid has a molecular weight of 293.24 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropoxy-(4-nitrophenyl)sulfanylphosphinic acid is sourced from PubChem (CID 102409072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).