disodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate

C15H10Cl2Na2O8P2 — CID 10458523

IUPACdisodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate
SMILESO=C(OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])OC(=O)c1ccccc1)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C15H12Cl2O8P2.2Na/c16-15(17,26(20,21)24-13(18)11-7-3-1-4-8-11)27(22,23)25-14(19)12-9-5-2-6-10-12;;/h1-10H,(H,20,21)(H,22,23);;/q;2*+1/p-2
InChIKeyZVLBBELVGVTLIP-UHFFFAOYSA-L
MW497.07 g/mol
LogP-3.10
Rot. Bonds6

About disodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate

disodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate (PubChem CID 10458523) has the molecular formula C15H10Cl2Na2O8P2 and a molecular weight of 497.07 g/mol. Its IUPAC name is disodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate.

Molecular Properties

Compound Namedisodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate
PubChem CID10458523
Molecular FormulaC15H10Cl2Na2O8P2
Molecular Weight497.07 g/mol
Exact Mass495.90
IUPAC Namedisodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate
SMILESO=C(OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])OC(=O)c1ccccc1)c1ccccc1.[Na+].[Na+]
InChIInChI=1S/C15H12Cl2O8P2.2Na/c16-15(17,26(20,21)24-13(18)11-7-3-1-4-8-11)27(22,23)25-14(19)12-9-5-2-6-10-12;;/h1-10H,(H,20,21)(H,22,23);;/q;2*+1/p-2
InChIKeyZVLBBELVGVTLIP-UHFFFAOYSA-L
XLogP-3.10
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.07
LogP ≤ 5-3.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzoyl phenyl phosphate
CID 21138904
azane;phosphono benzoate
CID 174881549
tripotassium;benzoic acid;phosphate
CID 174758799
octasodium;[(1S,2S,3S,4R,5S,6S)-2,3-dibenzoyloxy-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 10909121
3-[3-benzoyloxypropoxy-[bis(3-benzoyloxypropoxy)phosphoryl-dichloromethyl]phosphoryl]oxypropyl benzoate
CID 10509935
disodium;dihydrogen phosphate;benzoate
CID 140714238
benzoyloxy(2-hydroxyethyl)phosphinic acid
CID 175518469
azanium benzenecarboperoxoate
CID 141076857
1,1,1-trichloropropan-2-yl benzoate
CID 569862
benzoyl benzenecarboperoxoate;hydron
CID 20524010
CID 19766641
CID 19766641
argon;benzoyl benzenecarboperoxoate
CID 161437596

Frequently Asked Questions

What is the IUPAC name of disodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate?
The IUPAC name of disodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate (CID 10458523) is disodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate.
What is the SMILES notation for disodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate?
The canonical SMILES for disodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate is O=C(OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])OC(=O)c1ccccc1)c1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate?
The InChIKey is ZVLBBELVGVTLIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H12Cl2O8P2.2Na/c16-15(17,26(20,21)24-13(18)11-7-3-1-4-8-11)27(22,23)25-14(19)12-9-5-2-6-10-12;;/h1-10H,(H,20,21)(H,22,23);;/q;2*+1/p-2.
What are the key properties of disodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate?
disodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate has a molecular weight of 497.07 g/mol, XLogP of -3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;benzoyloxy-[[benzoyloxy(oxido)phosphoryl]-dichloromethyl]phosphinate is sourced from PubChem (CID 10458523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).