9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane

C22H22NO4PS — CID 165126879

IUPAC9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane
SMILESCOc1cc[nH+]c([C@@H](C)OP([O-])(=S)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C22H22NO4PS/c1-15(22-13-16(25-2)11-12-23-22)27-28(24,29)26-14-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-13,15,21H,14H2,1-2H3,(H,24,29)/t15-,28?/m1/s1
InChIKeyXMPQEULTNQFUJT-AATNMNKESA-N
MW427.46 g/mol
LogP4.00
Rot. Bonds7

About 9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane

9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane (PubChem CID 165126879) has the molecular formula C22H22NO4PS and a molecular weight of 427.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane
PubChem CID165126879
Molecular FormulaC22H22NO4PS
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Name9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane
SMILESCOc1cc[nH+]c([C@@H](C)OP([O-])(=S)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C22H22NO4PS/c1-15(22-13-16(25-2)11-12-23-22)27-28(24,29)26-14-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-13,15,21H,14H2,1-2H3,(H,24,29)/t15-,28?/m1/s1
InChIKeyXMPQEULTNQFUJT-AATNMNKESA-N
XLogP4.00
TPSA64.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[bis(9H-fluoren-9-ylmethoxy)phosphoryl]-N-propan-2-ylpropan-2-amine
CID 172829622
9H-fluoren-9-ylmethyl methyl hydrogen phosphate
CID 129027379
[(1S)-1-(4-ethoxy-2-pyridinyl)ethoxy]-(9H-fluoren-9-ylmethoxy)-hydroxy-sulfanylidene-λ5-phosphane
CID 165126876
(2S)-2-[amino-(3-methoxyphenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57363693
1-(9H-fluoren-9-ylmethoxy)ethanol
CID 143514998
9-[3-(2-methoxyethoxy)propoxymethyl]-9H-fluorene
CID 150685477
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)butanoic acid
CID 175653890
2-[1-(2-methoxy-9H-fluoren-9-yl)ethyl]-1,3-dioxolane
CID 19978422
9H-fluoren-9-ylmethyl 2-amino-3-methylbutanoate
CID 4038449
9H-fluoren-9-ylmethyl acetate;2-methoxy-9-methyl-9H-xanthene
CID 91286921
9H-fluoren-9-ylmethyl 3-(2,5-dimethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966132
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane?
The IUPAC name of 9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane (CID 165126879) is 9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane?
The canonical SMILES for 9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane is COc1cc[nH+]c([C@@H](C)OP([O-])(=S)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane?
The InChIKey is XMPQEULTNQFUJT-AATNMNKESA-N. The full InChI is InChI=1S/C22H22NO4PS/c1-15(22-13-16(25-2)11-12-23-22)27-28(24,29)26-14-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-13,15,21H,14H2,1-2H3,(H,24,29)/t15-,28?/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane?
9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane has a molecular weight of 427.46 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethoxy-[(1R)-1-(4-methoxypyridin-1-ium-2-yl)ethoxy]-oxido-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 165126879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).