(2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid

C10H14O7P2S — CID 54452416

IUPAC(2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid
SMILESCC(=O)SC(c1ccccc1)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H14O7P2S/c1-7(11)20-9(8-5-3-2-4-6-8)10(18(12,13)14)19(15,16)17/h2-6,9-10H,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyWVVXEHJQUBKGJL-UHFFFAOYSA-N
MW340.23 g/mol
LogP1.69
Rot. Bonds5

About (2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid

(2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid (PubChem CID 54452416) has the molecular formula C10H14O7P2S and a molecular weight of 340.23 g/mol. Its IUPAC name is (2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid.

Molecular Properties

Compound Name(2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid
PubChem CID54452416
Molecular FormulaC10H14O7P2S
Molecular Weight340.23 g/mol
Exact Mass339.99
IUPAC Name(2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid
SMILESCC(=O)SC(c1ccccc1)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H14O7P2S/c1-7(11)20-9(8-5-3-2-4-6-8)10(18(12,13)14)19(15,16)17/h2-6,9-10H,1H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyWVVXEHJQUBKGJL-UHFFFAOYSA-N
XLogP1.69
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-phenylethyl]phosphonic acid
CID 10511745
S-(3-oxo-1,3-diphenylpropyl) ethanethioate
CID 46859202
[(R)-acetamido(phenyl)methyl]phosphonic acid
CID 18634539
[acetamido(phenyl)methyl]phosphonic acid
CID 12726207
S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate
CID 177481865
methyl (2R,3S)-3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 15747429
[bromo(phenyl)methyl]phosphonic acid
CID 11736830
1-iodo-1-phenylpropan-2-one
CID 11322912
dimethylphosphoryl(phenyl)methanol
CID 58658737
(2-oxo-3-phenylbutyl)phosphonic acid
CID 90027390
acetic acid;cumene
CID 172767405
S-(1-phenylethyl) 2-oxopropanethioate
CID 88562962

Frequently Asked Questions

What is the IUPAC name of (2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid?
The IUPAC name of (2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid (CID 54452416) is (2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid.
What is the SMILES notation for (2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid?
The canonical SMILES for (2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid is CC(=O)SC(c1ccccc1)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid?
The InChIKey is WVVXEHJQUBKGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7P2S/c1-7(11)20-9(8-5-3-2-4-6-8)10(18(12,13)14)19(15,16)17/h2-6,9-10H,1H3,(H2,12,13,14)(H2,15,16,17).
What are the key properties of (2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid?
(2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid has a molecular weight of 340.23 g/mol, XLogP of 1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylsulfanyl-2-phenyl-1-phosphonoethyl)phosphonic acid is sourced from PubChem (CID 54452416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).