(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C45H51F4NO7PS+ — CID 88655679

IUPAC(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)C(F)(F)CC/C=C\C[C@@H]1[C@H](CNS(=O)(=O)CCc2ccccc2)[C@@H]2CC[C@H]1O2.O=C(O)CC(F)(F)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21F2O2P.C22H29F2NO5S/c24-23(25,18-22(26)27)16-17-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;23-22(24,21(26)27)13-6-2-5-9-17-18(20-11-10-19(17)30-20)15-25-31(28,29)14-12-16-7-3-1-4-8-16/h1-15H,16-18H2;1-5,7-8,17-20,25H,6,9-15H2,(H,26,27)/p+1/b;5-2-/t;17-,18+,19-,20+/m.1/s1
InChIKeyXQHMGXQGGGQPKP-MGMZKNSNSA-O
MW856.94 g/mol
LogP7.87
Rot. Bonds20

About (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 88655679) has the molecular formula C45H51F4NO7PS+ and a molecular weight of 856.94 g/mol. Its IUPAC name is (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID88655679
Molecular FormulaC45H51F4NO7PS+
Molecular Weight856.94 g/mol
Exact Mass856.31
IUPAC Name(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)C(F)(F)CC/C=C\C[C@@H]1[C@H](CNS(=O)(=O)CCc2ccccc2)[C@@H]2CC[C@H]1O2.O=C(O)CC(F)(F)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21F2O2P.C22H29F2NO5S/c24-23(25,18-22(26)27)16-17-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;23-22(24,21(26)27)13-6-2-5-9-17-18(20-11-10-19(17)30-20)15-25-31(28,29)14-12-16-7-3-1-4-8-16/h1-15H,16-18H2;1-5,7-8,17-20,25H,6,9-15H2,(H,26,27)/p+1/b;5-2-/t;17-,18+,19-,20+/m.1/s1
InChIKeyXQHMGXQGGGQPKP-MGMZKNSNSA-O
XLogP7.87
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.94
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
CID 88655468
7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 57258347
(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide
CID 21432341
(Z)-7-[(1S,2S,3S,4R)-3-[(3-phenylpropanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70430067
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
7-[(1S,2S,3S,4R)-3-[[[2-(5-phenylpentanoylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57134031
(Z)-7-[(1S,2R,4R)-3-[(benzylcarbamoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177409969
(Z)-7-[(1R,2R,3S,4S)-3-[(phenylmethoxyamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645304
(Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509223
7-[(1R,2R,3S,4S)-3-(benzylsulfonylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54468717
(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(4-oxononanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70426947
(Z)-7-[(1S,2S,3S,4R)-3-[[(3-oxo-4-phenylbut-1-enyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70486639

Frequently Asked Questions

What is the IUPAC name of (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 88655679) is (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)C(F)(F)CC/C=C\C[C@@H]1[C@H](CNS(=O)(=O)CCc2ccccc2)[C@@H]2CC[C@H]1O2.O=C(O)CC(F)(F)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is XQHMGXQGGGQPKP-MGMZKNSNSA-O. The full InChI is InChI=1S/C23H21F2O2P.C22H29F2NO5S/c24-23(25,18-22(26)27)16-17-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;23-22(24,21(26)27)13-6-2-5-9-17-18(20-11-10-19(17)30-20)15-25-31(28,29)14-12-16-7-3-1-4-8-16/h1-15H,16-18H2;1-5,7-8,17-20,25H,6,9-15H2,(H,26,27)/p+1/b;5-2-/t;17-,18+,19-,20+/m.1/s1.
What are the key properties of (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 856.94 g/mol, XLogP of 7.87, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 88655679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).