5-amino-2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2lambda5,4lambda5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoic acid

C20H15NO6P2S4 — CID 11976788

About 5-amino-2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2lambda5,4lambda5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoic acid

5-amino-2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2lambda5,4lambda5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoic acid (PubChem CID 11976788) has the molecular formula C20H15NO6P2S4 and a molecular weight of 555.56 g/mol. Its IUPAC name is 5-amino-2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2lambda5,4lambda5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2lambda5,4lambda5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoic acid
• PubChem CID: 11976788
• Molecular Formula: C20H15NO6P2S4
• Molecular Weight: 555.56 g/mol
• Exact Mass: 554.93
• IUPAC Name: 5-amino-2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2lambda5,4lambda5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoic acid
• SMILES: Nc1ccc(OC(=O)Oc2ccc(P3(=S)SP(=S)(c4ccc(O)cc4)S3)cc2)c(C(=O)O)c1
• InChI: InChI=1S/C20H15NO6P2S4/c21-12-1-10-18(17(11-12)19(23)24)27-20(25)26-14-4-8-16(9-5-14)29(31)32-28(30,33-29)15-6-2-13(22)3-7-15/h1-11,22H,21H2,(H,23,24)
• InChIKey: WUMFLAUYTRNQBK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 119.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2lambda5,4lambda5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoic acid?

The IUPAC name of 5-amino-2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2lambda5,4lambda5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoic acid (CID 11976788) is 5-amino-2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2lambda5,4lambda5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoic acid.

What is the SMILES notation for 5-amino-2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2lambda5,4lambda5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoic acid?

The canonical SMILES for 5-amino-2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2lambda5,4lambda5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoic acid is Nc1ccc(OC(=O)Oc2ccc(P3(=S)SP(=S)(c4ccc(O)cc4)S3)cc2)c(C(=O)O)c1.

What is the InChIKey of 5-amino-2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2lambda5,4lambda5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoic acid?

The InChIKey is WUMFLAUYTRNQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO6P2S4/c21-12-1-10-18(17(11-12)19(23)24)27-20(25)26-14-4-8-16(9-5-14)29(31)32-28(30,33-29)15-6-2-13(22)3-7-15/h1-11,22H,21H2,(H,23,24).

What are the key properties of 5-amino-2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2lambda5,4lambda5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoic acid?

5-amino-2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2lambda5,4lambda5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoic acid has a molecular weight of 555.56 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2lambda5,4lambda5-dithiadiphosphetan-2-yl]phenoxy]carbonyloxybenzoic acid is sourced from PubChem (CID 11976788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).