[(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid

C11H18O6P2S — CID 54467976

IUPAC[(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid
SMILESCCc1cccc(SC(P(=O)(O)O)P(=O)(O)O)c1CC
InChIInChI=1S/C11H18O6P2S/c1-3-8-6-5-7-10(9(8)4-2)20-11(18(12,13)14)19(15,16)17/h5-7,11H,3-4H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyXGHQCOJNQZSGGD-UHFFFAOYSA-N
MW340.27 g/mol
LogP2.54
Rot. Bonds6

About [(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid

[(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid (PubChem CID 54467976) has the molecular formula C11H18O6P2S and a molecular weight of 340.27 g/mol. Its IUPAC name is [(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid
PubChem CID54467976
Molecular FormulaC11H18O6P2S
Molecular Weight340.27 g/mol
Exact Mass340.03
IUPAC Name[(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid
SMILESCCc1cccc(SC(P(=O)(O)O)P(=O)(O)O)c1CC
InChIInChI=1S/C11H18O6P2S/c1-3-8-6-5-7-10(9(8)4-2)20-11(18(12,13)14)19(15,16)17/h5-7,11H,3-4H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyXGHQCOJNQZSGGD-UHFFFAOYSA-N
XLogP2.54
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid?
The IUPAC name of [(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid (CID 54467976) is [(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid is CCc1cccc(SC(P(=O)(O)O)P(=O)(O)O)c1CC.
What is the InChIKey of [(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid?
The InChIKey is XGHQCOJNQZSGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6P2S/c1-3-8-6-5-7-10(9(8)4-2)20-11(18(12,13)14)19(15,16)17/h5-7,11H,3-4H2,1-2H3,(H2,12,13,14)(H2,15,16,17).
What are the key properties of [(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid?
[(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid has a molecular weight of 340.27 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-diethylphenyl)sulfanyl-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 54467976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).