hydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium

C9H11NO6P2S+2 — CID 88666273

IUPAChydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium
SMILESCc1ccc(NC(=S)C(O[P+](=O)O)O[P+](=O)O)cc1
InChIInChI=1S/C9H9NO6P2S/c1-6-2-4-7(5-3-6)10-8(19)9(15-17(11)12)16-18(13)14/h2-5,9H,1H3,(H-2,10,11,12,13,14,19)/p+2
InChIKeyOTZIIJNQAVORFE-UHFFFAOYSA-P
MW323.20 g/mol
LogP2.39
Rot. Bonds6

About hydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium

hydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium (PubChem CID 88666273) has the molecular formula C9H11NO6P2S+2 and a molecular weight of 323.20 g/mol. Its IUPAC name is hydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium.

Molecular Properties

Compound Namehydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium
PubChem CID88666273
Molecular FormulaC9H11NO6P2S+2
Molecular Weight323.20 g/mol
Exact Mass322.98
IUPAC Namehydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium
SMILESCc1ccc(NC(=S)C(O[P+](=O)O)O[P+](=O)O)cc1
InChIInChI=1S/C9H9NO6P2S/c1-6-2-4-7(5-3-6)10-8(19)9(15-17(11)12)16-18(13)14/h2-5,9H,1H3,(H-2,10,11,12,13,14,19)/p+2
InChIKeyOTZIIJNQAVORFE-UHFFFAOYSA-P
XLogP2.39
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium?
The IUPAC name of hydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium (CID 88666273) is hydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium.
What is the SMILES notation for hydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium?
The canonical SMILES for hydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium is Cc1ccc(NC(=S)C(O[P+](=O)O)O[P+](=O)O)cc1.
What is the InChIKey of hydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium?
The InChIKey is OTZIIJNQAVORFE-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H9NO6P2S/c1-6-2-4-7(5-3-6)10-8(19)9(15-17(11)12)16-18(13)14/h2-5,9H,1H3,(H-2,10,11,12,13,14,19)/p+2.
What are the key properties of hydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium?
hydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium has a molecular weight of 323.20 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[1-[hydroxy(oxo)phosphaniumyl]oxy-2-(4-methylanilino)-2-sulfanylideneethoxy]-oxophosphanium is sourced from PubChem (CID 88666273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).