2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one

C22H18F7NO5S — CID 57307290

IUPAC2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2[C@H](N2Cc3ccccc3C2=O)[C@H]1O
InChIInChI=1S/C22H18F7NO5S/c1-19(2)17(31)16(30-10-11-5-3-4-6-13(11)18(30)32)14-9-12(7-8-15(14)35-19)36(33,34)22(28,29)20(23,24)21(25,26)27/h3-9,16-17,31H,10H2,1-2H3/t16-,17+/m0/s1
InChIKeyRGMZBRQRDQUGKS-DLBZAZTESA-N
MW541.44 g/mol
LogP4.48
Rot. Bonds4

About 2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one

2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one (PubChem CID 57307290) has the molecular formula C22H18F7NO5S and a molecular weight of 541.44 g/mol. Its IUPAC name is 2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
PubChem CID57307290
Molecular FormulaC22H18F7NO5S
Molecular Weight541.44 g/mol
Exact Mass541.08
IUPAC Name2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2[C@H](N2Cc3ccccc3C2=O)[C@H]1O
InChIInChI=1S/C22H18F7NO5S/c1-19(2)17(31)16(30-10-11-5-3-4-6-13(11)18(30)32)14-9-12(7-8-15(14)35-19)36(33,34)22(28,29)20(23,24)21(25,26)27/h3-9,16-17,31H,10H2,1-2H3/t16-,17+/m0/s1
InChIKeyRGMZBRQRDQUGKS-DLBZAZTESA-N
XLogP4.48
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one (CID 57307290) is 2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one is CC1(C)Oc2ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2[C@H](N2Cc3ccccc3C2=O)[C@H]1O.
What is the InChIKey of 2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one?
The InChIKey is RGMZBRQRDQUGKS-DLBZAZTESA-N. The full InChI is InChI=1S/C22H18F7NO5S/c1-19(2)17(31)16(30-10-11-5-3-4-6-13(11)18(30)32)14-9-12(7-8-15(14)35-19)36(33,34)22(28,29)20(23,24)21(25,26)27/h3-9,16-17,31H,10H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one?
2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one has a molecular weight of 541.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-6-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 57307290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).