[(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid

C14H18ClNO12P4S — CID 123920430

IUPAC[(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid
SMILESO=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)OC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C14H18ClNO12P4S/c15-11-3-5-12(6-4-11)33-13(29(17,18)19)30(20,21)28-14(31(22,23)24,32(25,26)27)8-10-2-1-7-16-9-10/h1-7,9,13H,8H2,(H,20,21)(H2,17,18,19)(H2,22,23,24)(H2,25,26,27)
InChIKeySLDASZWAXHXXFC-UHFFFAOYSA-N
MW583.71 g/mol
LogP2.74
Rot. Bonds10

About [(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid

[(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid (PubChem CID 123920430) has the molecular formula C14H18ClNO12P4S and a molecular weight of 583.71 g/mol. Its IUPAC name is [(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid.

Molecular Properties

Compound Name[(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid
PubChem CID123920430
Molecular FormulaC14H18ClNO12P4S
Molecular Weight583.71 g/mol
Exact Mass582.92
IUPAC Name[(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid
SMILESO=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)OC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C14H18ClNO12P4S/c15-11-3-5-12(6-4-11)33-13(29(17,18)19)30(20,21)28-14(31(22,23)24,32(25,26)27)8-10-2-1-7-16-9-10/h1-7,9,13H,8H2,(H,20,21)(H2,17,18,19)(H2,22,23,24)(H2,25,26,27)
InChIKeySLDASZWAXHXXFC-UHFFFAOYSA-N
XLogP2.74
TPSA232.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 52.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydroxy-(1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphinate;trihydrate
CID 45114147
[phenylsulfanyl(phosphono)methyl]phosphonic acid
CID 13305339
(1-amino-2-pyridin-3-ylethyl)phosphonic acid
CID 15083562
[1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid
CID 142636074
1-(4-chlorophenyl)sulfanyl-N-ethyl-3-pyridin-3-ylpropan-2-amine
CID 104736457
1,1-dimethoxy-2-methyl-3-pyridin-3-ylpropan-2-ol
CID 104735758
(4-chlorophenyl)sulfanylmethylphosphonic acid
CID 86131066
[(4-methoxyphenyl)sulfanyl-phosphonomethyl]phosphonic acid
CID 18515645
1,1,2-tripyridin-3-ylethanol
CID 57425683
(2R)-2-(4-chlorophenyl)sulfanyl-N-pyridin-3-ylpropanamide
CID 1208584
2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045018
4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 47265352

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid?
The IUPAC name of [(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid (CID 123920430) is [(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid.
What is the SMILES notation for [(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid?
The canonical SMILES for [(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid is O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)OC(Cc1cccnc1)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid?
The InChIKey is SLDASZWAXHXXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO12P4S/c15-11-3-5-12(6-4-11)33-13(29(17,18)19)30(20,21)28-14(31(22,23)24,32(25,26)27)8-10-2-1-7-16-9-10/h1-7,9,13H,8H2,(H,20,21)(H2,17,18,19)(H2,22,23,24)(H2,25,26,27).
What are the key properties of [(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid?
[(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid has a molecular weight of 583.71 g/mol, XLogP of 2.74, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)sulfanyl-[(1,1-diphosphono-2-pyridin-3-ylethoxy)-hydroxyphosphoryl]methyl]phosphonic acid is sourced from PubChem (CID 123920430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).