(3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one

C30H34F2O7S2 — CID 71661287

About (3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one

(3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one (PubChem CID 71661287) has the molecular formula C30H34F2O7S2 and a molecular weight of 608.73 g/mol. Its IUPAC name is (3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one.

Molecular Properties

• Compound Name: (3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one
• PubChem CID: 71661287
• Molecular Formula: C30H34F2O7S2
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.17
• IUPAC Name: (3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=CCCC(S(=O)(=O)c3ccc(F)cc3)(S(=O)(=O)c3ccc(F)cc3)[C@H]21
• InChI: InChI=1S/C30H34F2O7S2/c1-18(2)24-15-6-19(3)17-26(24)38-29-27-25(28(33)39-29)5-4-16-30(27,40(34,35)22-11-7-20(31)8-12-22)41(36,37)23-13-9-21(32)10-14-23/h5,7-14,18-19,24,26-27,29H,4,6,15-17H2,1-3H3/t19-,24+,26-,27-,29-/m1/s1
• InChIKey: OMGXDYRVCKPGSP-SUGSODJJSA-N
• XLogP: 5.61
• TPSA: 103.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one?

The IUPAC name of (3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one (CID 71661287) is (3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one.

What is the SMILES notation for (3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one?

The canonical SMILES for (3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=CCCC(S(=O)(=O)c3ccc(F)cc3)(S(=O)(=O)c3ccc(F)cc3)[C@H]21.

What is the InChIKey of (3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one?

The InChIKey is OMGXDYRVCKPGSP-SUGSODJJSA-N. The full InChI is InChI=1S/C30H34F2O7S2/c1-18(2)24-15-6-19(3)17-26(24)38-29-27-25(28(33)39-29)5-4-16-30(27,40(34,35)22-11-7-20(31)8-12-22)41(36,37)23-13-9-21(32)10-14-23/h5,7-14,18-19,24,26-27,29H,4,6,15-17H2,1-3H3/t19-,24+,26-,27-,29-/m1/s1.

What are the key properties of (3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one?

(3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one has a molecular weight of 608.73 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 71661287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).