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

C26H25F8NO6S2 — CID 118207954

IUPAC[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(hydroxymethyl)-1,1-dioxothian-4-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(CO)CCS(=O)(=O)CC1
InChIInChI=1S/C26H25F8NO6S2/c27-19-5-7-20(8-6-19)43(40,41)23(17-1-3-18(4-2-17)24(28,25(29,30)31)26(32,33)34)9-12-35(15-23)21(37)22(16-36)10-13-42(38,39)14-11-22/h1-8,36H,9-16H2/t23-/m0/s1
InChIKeyFGMWBGPEMWZHPH-QHCPKHFHSA-N
MW663.61 g/mol
LogP4.20
Rot. Bonds6

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

[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]methanone (PubChem CID 118207954) has the molecular formula C26H25F8NO6S2 and a molecular weight of 663.61 g/mol. Its IUPAC name is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]methanone
PubChem CID118207954
Molecular FormulaC26H25F8NO6S2
Molecular Weight663.61 g/mol
Exact Mass663.10
IUPAC Name[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(hydroxymethyl)-1,1-dioxothian-4-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(CO)CCS(=O)(=O)CC1
InChIInChI=1S/C26H25F8NO6S2/c27-19-5-7-20(8-6-19)43(40,41)23(17-1-3-18(4-2-17)24(28,25(29,30)31)26(32,33)34)9-12-35(15-23)21(37)22(16-36)10-13-42(38,39)14-11-22/h1-8,36H,9-16H2/t23-/m0/s1
InChIKeyFGMWBGPEMWZHPH-QHCPKHFHSA-N
XLogP4.20
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.61
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]methanone?
The IUPAC name of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]methanone (CID 118207954) is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]methanone.
What is the SMILES notation for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]methanone?
The canonical SMILES for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(hydroxymethyl)-1,1-dioxothian-4-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(CO)CCS(=O)(=O)CC1.
What is the InChIKey of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]methanone?
The InChIKey is FGMWBGPEMWZHPH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25F8NO6S2/c27-19-5-7-20(8-6-19)43(40,41)23(17-1-3-18(4-2-17)24(28,25(29,30)31)26(32,33)34)9-12-35(15-23)21(37)22(16-36)10-13-42(38,39)14-11-22/h1-8,36H,9-16H2/t23-/m0/s1.
What are the key properties of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]methanone?
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]methanone has a molecular weight of 663.61 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-(hydroxymethyl)-1,1-dioxothian-4-yl]methanone is sourced from PubChem (CID 118207954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).