5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid

C20H24FO11PS — CID 168981027

IUPAC5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)[C@@H](F)c1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C20H24FO11PS/c1-11(2)31-19(24)27-9-29-33(26,30-10-28-20(25)32-12(3)4)17(21)13-5-6-15-14(7-13)8-16(34-15)18(22)23/h5-8,11-12,17H,9-10H2,1-4H3,(H,22,23)/t17-/m1/s1
InChIKeyRURCMZYHIFGVDG-QGZVFWFLSA-N
MW522.44 g/mol
LogP5.83
Rot. Bonds11

About 5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid

5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 168981027) has the molecular formula C20H24FO11PS and a molecular weight of 522.44 g/mol. Its IUPAC name is 5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid
PubChem CID168981027
Molecular FormulaC20H24FO11PS
Molecular Weight522.44 g/mol
Exact Mass522.08
IUPAC Name5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid
SMILESCC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)[C@@H](F)c1ccc2sc(C(=O)O)cc2c1
InChIInChI=1S/C20H24FO11PS/c1-11(2)31-19(24)27-9-29-33(26,30-10-28-20(25)32-12(3)4)17(21)13-5-6-15-14(7-13)8-16(34-15)18(22)23/h5-8,11-12,17H,9-10H2,1-4H3,(H,22,23)/t17-/m1/s1
InChIKeyRURCMZYHIFGVDG-QGZVFWFLSA-N
XLogP5.83
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid
CID 168982531
prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
CID 168982340
5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 176805463
[[(R)-1-benzothiophen-5-yl(fluoro)methyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 176768531
[[(S)-[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 168980499
5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium
CID 178108368
prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
CID 168981246
[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate
CID 169170745
[(R)-fluoro-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutyl]phenoxy]carbonyl-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 178108729
benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 178108735
propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
CID 178108631
5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-difluoromethyl]-1H-indole-2-carboxylic acid
CID 58572882

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid (CID 168981027) is 5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid is CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)[C@@H](F)c1ccc2sc(C(=O)O)cc2c1.
What is the InChIKey of 5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is RURCMZYHIFGVDG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24FO11PS/c1-11(2)31-19(24)27-9-29-33(26,30-10-28-20(25)32-12(3)4)17(21)13-5-6-15-14(7-13)8-16(34-15)18(22)23/h5-8,11-12,17H,9-10H2,1-4H3,(H,22,23)/t17-/m1/s1.
What are the key properties of 5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid?
5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 522.44 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl-fluoromethyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168981027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).