[4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone

C27H27F8NO7S2 — CID 118207904

IUPAC[4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)C1(C(O)CO)CCS(=O)(=O)CC1
InChIInChI=1S/C27H27F8NO7S2/c28-19-5-7-20(8-6-19)45(42,43)24(17-1-3-18(4-2-17)25(29,26(30,31)32)27(33,34)35)9-12-36(16-24)22(39)23(21(38)15-37)10-13-44(40,41)14-11-23/h1-8,21,37-38H,9-16H2/t21?,24-/m0/s1
InChIKeyYQKRMDKGRBAFLF-FHZUCYEKSA-N
MW693.63 g/mol
LogP3.56
Rot. Bonds7

About [4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone

[4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 118207904) has the molecular formula C27H27F8NO7S2 and a molecular weight of 693.63 g/mol. Its IUPAC name is [4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID118207904
Molecular FormulaC27H27F8NO7S2
Molecular Weight693.63 g/mol
Exact Mass693.11
IUPAC Name[4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)C1(C(O)CO)CCS(=O)(=O)CC1
InChIInChI=1S/C27H27F8NO7S2/c28-19-5-7-20(8-6-19)45(42,43)24(17-1-3-18(4-2-17)25(29,26(30,31)32)27(33,34)35)9-12-36(16-24)22(39)23(21(38)15-37)10-13-44(40,41)14-11-23/h1-8,21,37-38H,9-16H2/t21?,24-/m0/s1
InChIKeyYQKRMDKGRBAFLF-FHZUCYEKSA-N
XLogP3.56
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.63
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (CID 118207904) is [4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is O=C(N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1)C1(C(O)CO)CCS(=O)(=O)CC1.
What is the InChIKey of [4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is YQKRMDKGRBAFLF-FHZUCYEKSA-N. The full InChI is InChI=1S/C27H27F8NO7S2/c28-19-5-7-20(8-6-19)45(42,43)24(17-1-3-18(4-2-17)25(29,26(30,31)32)27(33,34)35)9-12-36(16-24)22(39)23(21(38)15-37)10-13-44(40,41)14-11-23/h1-8,21,37-38H,9-16H2/t21?,24-/m0/s1.
What are the key properties of [4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
[4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 693.63 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-dihydroxyethyl)-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118207904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).