2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid

C12H16O11P2S — CID 21465009

IUPAC2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid
SMILESCS(=O)c1ccc(C(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O)cc1
InChIInChI=1S/C12H16O11P2S/c1-26(23)8-4-2-7(3-5-8)12(11(15)16,25(20,21)22)6-9(10(13)14)24(17,18)19/h2-5,9H,6H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyUYDJUEKETBRXKK-UHFFFAOYSA-N
MW430.26 g/mol
LogP-0.10
Rot. Bonds8

About 2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid

2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid (PubChem CID 21465009) has the molecular formula C12H16O11P2S and a molecular weight of 430.26 g/mol. Its IUPAC name is 2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid.

Molecular Properties

Compound Name2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid
PubChem CID21465009
Molecular FormulaC12H16O11P2S
Molecular Weight430.26 g/mol
Exact Mass429.99
IUPAC Name2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid
SMILESCS(=O)c1ccc(C(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O)cc1
InChIInChI=1S/C12H16O11P2S/c1-26(23)8-4-2-7(3-5-8)12(11(15)16,25(20,21)22)6-9(10(13)14)24(17,18)19/h2-5,9H,6H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22)
InChIKeyUYDJUEKETBRXKK-UHFFFAOYSA-N
XLogP-0.10
TPSA206.73 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid?
The IUPAC name of 2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid (CID 21465009) is 2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid.
What is the SMILES notation for 2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid?
The canonical SMILES for 2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid is CS(=O)c1ccc(C(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O)cc1.
What is the InChIKey of 2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid?
The InChIKey is UYDJUEKETBRXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O11P2S/c1-26(23)8-4-2-7(3-5-8)12(11(15)16,25(20,21)22)6-9(10(13)14)24(17,18)19/h2-5,9H,6H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22).
What are the key properties of 2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid?
2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid has a molecular weight of 430.26 g/mol, XLogP of -0.10, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid is sourced from PubChem (CID 21465009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).