1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one

C25H23F8NO5S2 — CID 122678668

IUPAC1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C25H23F8NO5S2/c1-40(36,37)13-10-21(35)34-12-11-22(41(38,39)18-6-4-17(26)5-7-18)19-8-3-16(14-15(19)2-9-20(22)34)23(27,24(28,29)30)25(31,32)33/h3-8,14,20H,2,9-13H2,1H3/t20-,22-/m1/s1
InChIKeyBYYTWPXMJYJHDQ-IFMALSPDSA-N
MW633.58 g/mol
LogP4.77
Rot. Bonds6

About 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one

1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one (PubChem CID 122678668) has the molecular formula C25H23F8NO5S2 and a molecular weight of 633.58 g/mol. Its IUPAC name is 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one
PubChem CID122678668
Molecular FormulaC25H23F8NO5S2
Molecular Weight633.58 g/mol
Exact Mass633.09
IUPAC Name1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C25H23F8NO5S2/c1-40(36,37)13-10-21(35)34-12-11-22(41(38,39)18-6-4-17(26)5-7-18)19-8-3-16(14-15(19)2-9-20(22)34)23(27,24(28,29)30)25(31,32)33/h3-8,14,20H,2,9-13H2,1H3/t20-,22-/m1/s1
InChIKeyBYYTWPXMJYJHDQ-IFMALSPDSA-N
XLogP4.77
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.58
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one with MolForge

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Related Compounds

CID 132123624
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CID 122669265
CID 122669265
CID 155289164
CID 155289164
CID 122669054
CID 122669054
CID 122669103
CID 122669103
CID 122669173
CID 122669173
CID 122678562
CID 122678562
CID 122678748
CID 122678748
CID 122678779
CID 122678779
CID 122678945
CID 122678945
CID 122679209
CID 122679209

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one (CID 122678668) is 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is BYYTWPXMJYJHDQ-IFMALSPDSA-N. The full InChI is InChI=1S/C25H23F8NO5S2/c1-40(36,37)13-10-21(35)34-12-11-22(41(38,39)18-6-4-17(26)5-7-18)19-8-3-16(14-15(19)2-9-20(22)34)23(27,24(28,29)30)25(31,32)33/h3-8,14,20H,2,9-13H2,1H3/t20-,22-/m1/s1.
What are the key properties of 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one?
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 633.58 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 122678668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).