1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one

C29H31F5O6S2 — CID 161272477

IUPAC1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1[C@H](CC(=O)CC3(O)CCS(=O)(=O)C3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C29H31F5O6S2/c1-26(31,29(32,33)34)20-3-9-25-18(14-20)2-8-24-19(15-22(35)16-27(36)12-13-41(37,38)17-27)10-11-28(24,25)42(39,40)23-6-4-21(30)5-7-23/h3-7,9,14,19,24,36H,2,8,10-13,15-17H2,1H3/t19-,24-,26?,27?,28-/m0/s1
InChIKeyVDZRWUAEVIBFTG-GWLGPVTKSA-N
MW634.69 g/mol
LogP5.11
Rot. Bonds7

About 1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one

1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one (PubChem CID 161272477) has the molecular formula C29H31F5O6S2 and a molecular weight of 634.69 g/mol. Its IUPAC name is 1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one
PubChem CID161272477
Molecular FormulaC29H31F5O6S2
Molecular Weight634.69 g/mol
Exact Mass634.15
IUPAC Name1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1[C@H](CC(=O)CC3(O)CCS(=O)(=O)C3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C29H31F5O6S2/c1-26(31,29(32,33)34)20-3-9-25-18(14-20)2-8-24-19(15-22(35)16-27(36)12-13-41(37,38)17-27)10-11-28(24,25)42(39,40)23-6-4-21(30)5-7-23/h3-7,9,14,19,24,36H,2,8,10-13,15-17H2,1H3/t19-,24-,26?,27?,28-/m0/s1
InChIKeyVDZRWUAEVIBFTG-GWLGPVTKSA-N
XLogP5.11
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one with MolForge

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Related Compounds

4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-4-fluorocyclohexane-1-carboxylic acid
CID 146912535
2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-(1-acetylpiperidin-4-yl)ethanone
CID 158838260
3-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-N-methylpropanamide
CID 158820602
2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-1-[4-hydroxy-1-(2-hydroxyacetyl)piperidin-4-yl]ethanone
CID 149019577
(3R,3aS,9bS)-N-(1,1-dioxothiolan-3-yl)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
CID 134488279
(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
CID 158971410
3-[(4S)-4-[2-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]acetyl]-2-oxopyrrolidin-1-yl]propanoic acid
CID 146694991
3-[[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 134488347
4-[[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 134488359
(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-N-[(1S,2S)-2-hydroxycyclopentyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
CID 134488323
(3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
CID 134488274
4-[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carbonyl]-1-methylpiperazin-2-one
CID 134488308

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one?
The IUPAC name of 1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one (CID 161272477) is 1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one.
What is the SMILES notation for 1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one?
The canonical SMILES for 1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one is CC(F)(c1ccc2c(c1)CC[C@H]1[C@H](CC(=O)CC3(O)CCS(=O)(=O)C3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one?
The InChIKey is VDZRWUAEVIBFTG-GWLGPVTKSA-N. The full InChI is InChI=1S/C29H31F5O6S2/c1-26(31,29(32,33)34)20-3-9-25-18(14-20)2-8-24-19(15-22(35)16-27(36)12-13-41(37,38)17-27)10-11-28(24,25)42(39,40)23-6-4-21(30)5-7-23/h3-7,9,14,19,24,36H,2,8,10-13,15-17H2,1H3/t19-,24-,26?,27?,28-/m0/s1.
What are the key properties of 1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one?
1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one has a molecular weight of 634.69 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-3-(3-hydroxy-1,1-dioxothiolan-3-yl)propan-2-one is sourced from PubChem (CID 161272477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).