(1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone

C25H22F9NO5S2 — CID 118217965

IUPAC(1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H22F9NO5S2/c26-17-2-4-18(5-3-17)42(39,40)22(9-10-35(14-22)21(36)15-7-11-41(37,38)12-8-15)16-1-6-19(20(27)13-16)23(28,24(29,30)31)25(32,33)34/h1-6,13,15H,7-12,14H2/t22-/m0/s1
InChIKeyGPTSOWDZPNFQAG-QFIPXVFZSA-N
MW651.57 g/mol
LogP4.98
Rot. Bonds5

About (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone

(1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone (PubChem CID 118217965) has the molecular formula C25H22F9NO5S2 and a molecular weight of 651.57 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
PubChem CID118217965
Molecular FormulaC25H22F9NO5S2
Molecular Weight651.57 g/mol
Exact Mass651.08
IUPAC Name(1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H22F9NO5S2/c26-17-2-4-18(5-3-17)42(39,40)22(9-10-35(14-22)21(36)15-7-11-41(37,38)12-8-15)16-1-6-19(20(27)13-16)23(28,24(29,30)31)25(32,33)34/h1-6,13,15H,7-12,14H2/t22-/m0/s1
InChIKeyGPTSOWDZPNFQAG-QFIPXVFZSA-N
XLogP4.98
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.57
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone (CID 118217965) is (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone?
The InChIKey is GPTSOWDZPNFQAG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22F9NO5S2/c26-17-2-4-18(5-3-17)42(39,40)22(9-10-35(14-22)21(36)15-7-11-41(37,38)12-8-15)16-1-6-19(20(27)13-16)23(28,24(29,30)31)25(32,33)34/h1-6,13,15H,7-12,14H2/t22-/m0/s1.
What are the key properties of (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone has a molecular weight of 651.57 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 118217965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).