[[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid

C7H8Cl2O8P2S — CID 57296481

IUPAC[[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid
SMILESO=P(O)(O)C(Cl)(Cl)P(=O)(O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H8Cl2O8P2S/c8-7(9,18(10,11)12)19(13,14)17-20(15,16)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H2,10,11,12)
InChIKeyWIBRHEKGYDCHRO-UHFFFAOYSA-N
MW385.05 g/mol
LogP1.84
Rot. Bonds5

About [[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid

[[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid (PubChem CID 57296481) has the molecular formula C7H8Cl2O8P2S and a molecular weight of 385.05 g/mol. Its IUPAC name is [[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid.

Molecular Properties

Compound Name[[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid
PubChem CID57296481
Molecular FormulaC7H8Cl2O8P2S
Molecular Weight385.05 g/mol
Exact Mass383.88
IUPAC Name[[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid
SMILESO=P(O)(O)C(Cl)(Cl)P(=O)(O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C7H8Cl2O8P2S/c8-7(9,18(10,11)12)19(13,14)17-20(15,16)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H2,10,11,12)
InChIKeyWIBRHEKGYDCHRO-UHFFFAOYSA-N
XLogP1.84
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.05
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[amino(benzenesulfonyloxy)phosphoryl] benzenesulfonate
CID 175594882
tetrasodium;dodecyl benzenesulfonate;hydride;phosphoric acid
CID 173456608
sodium sulfido benzenesulfonate
CID 58825267
[2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid
CID 87815465
[dichloro(phenyl)-λ4-sulfanyl]phosphonic acid
CID 57230559
6-hydroxyhexyl benzenesulfonate
CID 139815295
(triphenyl-λ4-sulfanyl)phosphonic acid
CID 22572124
fluoro benzenesulfonate
CID 145272167
(2,2,2-trichloro-1-diethoxyphosphorylethyl) benzenesulfonate
CID 4065494
sodium;benzenesulfonyloxy-hydroxy-oxoazanium;hydride
CID 173459838
1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate
CID 170551829
Hydroxymethyl benzenesulfonate--aluminium (1/1)
CID 57354388

Frequently Asked Questions

What is the IUPAC name of [[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid?
The IUPAC name of [[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid (CID 57296481) is [[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid.
What is the SMILES notation for [[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid?
The canonical SMILES for [[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid is O=P(O)(O)C(Cl)(Cl)P(=O)(O)OS(=O)(=O)c1ccccc1.
What is the InChIKey of [[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid?
The InChIKey is WIBRHEKGYDCHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2O8P2S/c8-7(9,18(10,11)12)19(13,14)17-20(15,16)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H2,10,11,12).
What are the key properties of [[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid?
[[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid has a molecular weight of 385.05 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[benzenesulfonyloxy(hydroxy)phosphoryl]-dichloromethyl]phosphonic acid is sourced from PubChem (CID 57296481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).