[amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate

C12H12NO7PS2 — CID 175594882

IUPAC[amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate
SMILESNP(=O)(OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12NO7PS2/c13-21(14,19-22(15,16)11-7-3-1-4-8-11)20-23(17,18)12-9-5-2-6-10-12/h1-10H,(H2,13,14)
InChIKeyQDUWRJHYCQLTOA-UHFFFAOYSA-N
MW377.34 g/mol
LogP1.86
Rot. Bonds6

About [amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate

[amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate (PubChem CID 175594882) has the molecular formula C12H12NO7PS2 and a molecular weight of 377.34 g/mol. Its IUPAC name is [amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate.

Molecular Properties

Compound Name[amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate
PubChem CID175594882
Molecular FormulaC12H12NO7PS2
Molecular Weight377.34 g/mol
Exact Mass376.98
IUPAC Name[amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate
SMILESNP(=O)(OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12NO7PS2/c13-21(14,19-22(15,16)11-7-3-1-4-8-11)20-23(17,18)12-9-5-2-6-10-12/h1-10H,(H2,13,14)
InChIKeyQDUWRJHYCQLTOA-UHFFFAOYSA-N
XLogP1.86
TPSA129.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid
CID 57296481
amino benzenesulfonate;zinc
CID 175523856
fluoro benzenesulfonate
CID 145272167
[(E)-benzenesulfonyloxydiazenyl] benzenesulfonate
CID 144681395
sodium sulfido benzenesulfonate
CID 58825267
nitroso benzenesulfonate
CID 88672539
bis(benzenesulfonyloxy)-oxophosphanium
CID 87283372
1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate
CID 170551829
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388
(carbamoylamino) benzenesulfonate;hydrate
CID 174585607
4-phenylmethoxybutyl benzenesulfonate
CID 139894312
(2-methylcyclohexyl) benzenesulfonate
CID 12955852

Frequently Asked Questions

What is the IUPAC name of [amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate?
The IUPAC name of [amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate (CID 175594882) is [amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate.
What is the SMILES notation for [amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate?
The canonical SMILES for [amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate is NP(=O)(OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1.
What is the InChIKey of [amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate?
The InChIKey is QDUWRJHYCQLTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12NO7PS2/c13-21(14,19-22(15,16)11-7-3-1-4-8-11)20-23(17,18)12-9-5-2-6-10-12/h1-10H,(H2,13,14).
What are the key properties of [amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate?
[amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate has a molecular weight of 377.34 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate is sourced from PubChem (CID 175594882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).