(benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid

C11H17FO8P2S — CID 54283121

IUPAC(benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid
SMILESCCOP(=O)(OCC)C(F)(P(=O)(O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H17FO8P2S/c1-3-19-22(16,20-4-2)11(12,21(13,14)15)23(17,18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,13,14,15)
InChIKeyRSELCSIODXFDKF-UHFFFAOYSA-N
MW390.26 g/mol
LogP2.48
Rot. Bonds8

About (benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid

(benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid (PubChem CID 54283121) has the molecular formula C11H17FO8P2S and a molecular weight of 390.26 g/mol. Its IUPAC name is (benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid.

Molecular Properties

Compound Name(benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid
PubChem CID54283121
Molecular FormulaC11H17FO8P2S
Molecular Weight390.26 g/mol
Exact Mass390.01
IUPAC Name(benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid
SMILESCCOP(=O)(OCC)C(F)(P(=O)(O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H17FO8P2S/c1-3-19-22(16,20-4-2)11(12,21(13,14)15)23(17,18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,13,14,15)
InChIKeyRSELCSIODXFDKF-UHFFFAOYSA-N
XLogP2.48
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one
CID 71696960
(3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene
CID 15305264
N-diethoxyphosphoryl-1,1,1-trifluoro-N-phenylmethanesulfonamide
CID 10498785
ethane;trifluoromethylsulfonylbenzene
CID 144556552
N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]benzenesulfonamide
CID 86605697
ethyl 2-(benzenesulfonyl)-2-fluoro-3-oxobutanoate
CID 15685356
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
[(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene
CID 102526425
[diethoxyphosphorylmethyl-phenyl-(2,2,2-trifluoroacetyl)oxy-λ4-sulfanyl] 2,2,2-trifluoroacetate
CID 134878587
[benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate
CID 154620403
1,1-bis(diethoxyphosphoryl)-2-phenylethanol
CID 10340585
(1S)-2-diethoxyphosphoryl-2,2-difluoro-1-phenylethanamine
CID 124518457

Frequently Asked Questions

What is the IUPAC name of (benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid?
The IUPAC name of (benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid (CID 54283121) is (benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid.
What is the SMILES notation for (benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid?
The canonical SMILES for (benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid is CCOP(=O)(OCC)C(F)(P(=O)(O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid?
The InChIKey is RSELCSIODXFDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO8P2S/c1-3-19-22(16,20-4-2)11(12,21(13,14)15)23(17,18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,13,14,15).
What are the key properties of (benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid?
(benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid has a molecular weight of 390.26 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid is sourced from PubChem (CID 54283121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).