3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid

C10H14NO5PS — CID 151598660

IUPAC3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid
SMILESO=[N+]([O-])c1ccccc1CSCCCP(=O)(O)O
InChIInChI=1S/C10H14NO5PS/c12-11(13)10-5-2-1-4-9(10)8-18-7-3-6-17(14,15)16/h1-2,4-5H,3,6-8H2,(H2,14,15,16)
InChIKeyQJZZSJOMRBHYTP-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.40
Rot. Bonds7

About 3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid

3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid (PubChem CID 151598660) has the molecular formula C10H14NO5PS and a molecular weight of 291.26 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid.

Molecular Properties

Compound Name3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid
PubChem CID151598660
Molecular FormulaC10H14NO5PS
Molecular Weight291.26 g/mol
Exact Mass291.03
IUPAC Name3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid
SMILESO=[N+]([O-])c1ccccc1CSCCCP(=O)(O)O
InChIInChI=1S/C10H14NO5PS/c12-11(13)10-5-2-1-4-9(10)8-18-7-3-6-17(14,15)16/h1-2,4-5H,3,6-8H2,(H2,14,15,16)
InChIKeyQJZZSJOMRBHYTP-UHFFFAOYSA-N
XLogP2.40
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[(2-nitrophenyl)methylsulfanyl]ethanamine
CID 24697543
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
(2-nitrophenyl)methyl dihydrogen phosphate
CID 54116745
N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide
CID 60568912
1-[(2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66217252
N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide
CID 4016425
2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid
CID 113457428
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methanol
CID 11923
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
2-(2-nitrophenyl)ethyl hydrogen phosphate
CID 173144888
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 126180632

Frequently Asked Questions

What is the IUPAC name of 3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid?
The IUPAC name of 3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid (CID 151598660) is 3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid.
What is the SMILES notation for 3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid?
The canonical SMILES for 3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid is O=[N+]([O-])c1ccccc1CSCCCP(=O)(O)O.
What is the InChIKey of 3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid?
The InChIKey is QJZZSJOMRBHYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO5PS/c12-11(13)10-5-2-1-4-9(10)8-18-7-3-6-17(14,15)16/h1-2,4-5H,3,6-8H2,(H2,14,15,16).
What are the key properties of 3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid?
3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid has a molecular weight of 291.26 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitrophenyl)methylsulfanyl]propylphosphonic acid is sourced from PubChem (CID 151598660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).