5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol

C57H94F12O20S8 — CID 162031931

IUPAC5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol
SMILESCC1C2CC(C1C)C(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C2.CC1C2CC(CC(S(C)(=O)=O)S(C)(=O)=O)C(C2)C1C.CC1C2CC(COCC(CO)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C2)C1C.CC1C2CC(COCC(O)CC(S(C)(=O)=O)S(C)(=O)=O)C(C2)C1C
InChIInChI=1S/C16H24F6O6S2.C16H30O6S2.C13H24O4S2.C12H16F6O4S2/c1-8-9(2)13-4-10(8)3-11(13)6-28-7-12(5-23)14(29(24,25)15(17,18)19)30(26,27)16(20,21)22;1-10-11(2)15-6-12(10)5-13(15)8-22-9-14(17)7-16(23(3,18)19)24(4,20)21;1-8-9(2)12-6-10(8)5-11(12)7-13(18(3,14)15)19(4,16)17;1-5-6(2)8-3-7(5)4-9(8)10(23(19,20)11(13,14)15)24(21,22)12(16,17)18/h8-14,23H,3-7H2,1-2H3;10-17H,5-9H2,1-4H3;8-13H,5-7H2,1-4H3;5-10H,3-4H2,1-2H3
InChIKeyYWDFTPJWTGJUFO-UHFFFAOYSA-N
MW1583.87 g/mol
LogP8.66
Rot. Bonds23

About 5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol

5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol (PubChem CID 162031931) has the molecular formula C57H94F12O20S8 and a molecular weight of 1583.87 g/mol. Its IUPAC name is 5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol.

Molecular Properties

Compound Name5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol
PubChem CID162031931
Molecular FormulaC57H94F12O20S8
Molecular Weight1583.87 g/mol
Exact Mass1582.39
IUPAC Name5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol
SMILESCC1C2CC(C1C)C(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C2.CC1C2CC(CC(S(C)(=O)=O)S(C)(=O)=O)C(C2)C1C.CC1C2CC(COCC(CO)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C2)C1C.CC1C2CC(COCC(O)CC(S(C)(=O)=O)S(C)(=O)=O)C(C2)C1C
InChIInChI=1S/C16H24F6O6S2.C16H30O6S2.C13H24O4S2.C12H16F6O4S2/c1-8-9(2)13-4-10(8)3-11(13)6-28-7-12(5-23)14(29(24,25)15(17,18)19)30(26,27)16(20,21)22;1-10-11(2)15-6-12(10)5-13(15)8-22-9-14(17)7-16(23(3,18)19)24(4,20)21;1-8-9(2)12-6-10(8)5-11(12)7-13(18(3,14)15)19(4,16)17;1-5-6(2)8-3-7(5)4-9(8)10(23(19,20)11(13,14)15)24(21,22)12(16,17)18/h8-14,23H,3-7H2,1-2H3;10-17H,5-9H2,1-4H3;8-13H,5-7H2,1-4H3;5-10H,3-4H2,1-2H3
InChIKeyYWDFTPJWTGJUFO-UHFFFAOYSA-N
XLogP8.66
TPSA332.04 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001583.87
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol?
The IUPAC name of 5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol (CID 162031931) is 5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol.
What is the SMILES notation for 5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol?
The canonical SMILES for 5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol is CC1C2CC(C1C)C(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C2.CC1C2CC(CC(S(C)(=O)=O)S(C)(=O)=O)C(C2)C1C.CC1C2CC(COCC(CO)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(C2)C1C.CC1C2CC(COCC(O)CC(S(C)(=O)=O)S(C)(=O)=O)C(C2)C1C.
What is the InChIKey of 5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol?
The InChIKey is YWDFTPJWTGJUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F6O6S2.C16H30O6S2.C13H24O4S2.C12H16F6O4S2/c1-8-9(2)13-4-10(8)3-11(13)6-28-7-12(5-23)14(29(24,25)15(17,18)19)30(26,27)16(20,21)22;1-10-11(2)15-6-12(10)5-13(15)8-22-9-14(17)7-16(23(3,18)19)24(4,20)21;1-8-9(2)12-6-10(8)5-11(12)7-13(18(3,14)15)19(4,16)17;1-5-6(2)8-3-7(5)4-9(8)10(23(19,20)11(13,14)15)24(21,22)12(16,17)18/h8-14,23H,3-7H2,1-2H3;10-17H,5-9H2,1-4H3;8-13H,5-7H2,1-4H3;5-10H,3-4H2,1-2H3.
What are the key properties of 5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol?
5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol has a molecular weight of 1583.87 g/mol, XLogP of 8.66, 23 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-bis(methylsulfonyl)ethyl]-2,3-dimethylbicyclo[2.2.1]heptane;5-[bis(trifluoromethylsulfonyl)methyl]-2,3-dimethylbicyclo[2.2.1]heptane;1-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-4,4-bis(methylsulfonyl)butan-2-ol;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-3,3-bis(trifluoromethylsulfonyl)propan-1-ol is sourced from PubChem (CID 162031931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).