1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C106H109F27O10S3+2 — CID 167662302

IUPAC1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.C[C@H](CCC(=O)OCC(F)C(C)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.Cc1c(F)c(F)c(Oc2ccc(S(C)(=O)=O)cc2)c(F)c1F.Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1.Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C28H39F3O5.2C25H20F9S.C14H10F4O3S.C14H20F2O2/c1-15(5-8-24(35)36-14-22(29)28(4,30)31)18-6-7-19-25-20(13-23(34)27(18,19)3)26(2)10-9-17(32)11-16(26)12-21(25)33;2*1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34;1-7-10(15)12(17)14(13(18)11(7)16)21-8-3-5-9(6-4-8)22(2,19)20;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14/h15-16,18-20,22,25H,5-14H2,1-4H3;2*5-12H,1-4H3;3-6H,1-2H3;9-11H,2-8H2,1H3/q;2*+1;;/t15-,16+,18-,19+,20+,22?,25+,26+,27-;;;;/m1..../s1
InChIKeySCUUGAMMUJBGED-YUDCMNKYSA-N
MW2152.17 g/mol
LogP30.96
Rot. Bonds19

About 1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 167662302) has the molecular formula C106H109F27O10S3+2 and a molecular weight of 2152.17 g/mol. Its IUPAC name is 1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Name1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID167662302
Molecular FormulaC106H109F27O10S3+2
Molecular Weight2152.17 g/mol
Exact Mass2150.67
IUPAC Name1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.C[C@H](CCC(=O)OCC(F)C(C)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.Cc1c(F)c(F)c(Oc2ccc(S(C)(=O)=O)cc2)c(F)c1F.Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1.Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C28H39F3O5.2C25H20F9S.C14H10F4O3S.C14H20F2O2/c1-15(5-8-24(35)36-14-22(29)28(4,30)31)18-6-7-19-25-20(13-23(34)27(18,19)3)26(2)10-9-17(32)11-16(26)12-21(25)33;2*1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34;1-7-10(15)12(17)14(13(18)11(7)16)21-8-3-5-9(6-4-8)22(2,19)20;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14/h15-16,18-20,22,25H,5-14H2,1-4H3;2*5-12H,1-4H3;3-6H,1-2H3;9-11H,2-8H2,1H3/q;2*+1;;/t15-,16+,18-,19+,20+,22?,25+,26+,27-;;;;/m1..../s1
InChIKeySCUUGAMMUJBGED-YUDCMNKYSA-N
XLogP30.96
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms146
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002152.17
LogP ≤ 530.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

10-((8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-2-yl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436426
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyloxy)-1-propanesulfonate
CID 86664295
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712464
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712475
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339482
2-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339676
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87452570
[4-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-3,4,4-trifluorobutyl] adamantane-1-carboxylate
CID 89858851
[4-[2-[Bis[4-(4-fluorobenzoyl)oxyphenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]-9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate
CID 140175439

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of 1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 167662302) is 1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for 1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for 1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CC(F)(F)CC(=O)OC12CC3CC(CC(C3)C1)C2.C[C@H](CCC(=O)OCC(F)C(C)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.Cc1c(F)c(F)c(Oc2ccc(S(C)(=O)=O)cc2)c(F)c1F.Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1.Cc1cc([S+](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(C)cc(C)cc2C)cc(C(F)(F)F)c1.
What is the InChIKey of 1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is SCUUGAMMUJBGED-YUDCMNKYSA-N. The full InChI is InChI=1S/C28H39F3O5.2C25H20F9S.C14H10F4O3S.C14H20F2O2/c1-15(5-8-24(35)36-14-22(29)28(4,30)31)18-6-7-19-25-20(13-23(34)27(18,19)3)26(2)10-9-17(32)11-16(26)12-21(25)33;2*1-13-5-15(3)22(16(4)6-13)35(20-8-14(2)7-17(10-20)23(26,27)28)21-11-18(24(29,30)31)9-19(12-21)25(32,33)34;1-7-10(15)12(17)14(13(18)11(7)16)21-8-3-5-9(6-4-8)22(2,19)20;1-13(15,16)8-12(17)18-14-5-9-2-10(6-14)4-11(3-9)7-14/h15-16,18-20,22,25H,5-14H2,1-4H3;2*5-12H,1-4H3;3-6H,1-2H3;9-11H,2-8H2,1H3/q;2*+1;;/t15-,16+,18-,19+,20+,22?,25+,26+,27-;;;;/m1..../s1.
What are the key properties of 1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 2152.17 g/mol, XLogP of 30.96, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 3,3-difluorobutanoate;bis([3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium);1,2,4,5-tetrafluoro-3-methyl-6-(4-methylsulfonylphenoxy)benzene;2,3,3-trifluorobutyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 167662302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).