3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C75H90F3NO12S2 — CID 167592548

IUPAC3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESC#Cc1ccc(N2C(=O)C(C)C(C)C2=O)cc1.CCC(C)(C)C(=O)OC1(C)C=CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C14H13NO2.C13H22O2.C10H14O/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-11-5-7-12(8-6-11)15-13(16)9(2)10(3)14(15)17;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;1,5-10H,2-3H3;7,9H,5-6,8,10H2,1-4H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
InChIKeyIPRUBRSCBFBBSJ-UHFFFAOYSA-M
MW1318.67 g/mol
LogP17.24
Rot. Bonds14

About 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 167592548) has the molecular formula C75H90F3NO12S2 and a molecular weight of 1318.67 g/mol. Its IUPAC name is 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID167592548
Molecular FormulaC75H90F3NO12S2
Molecular Weight1318.67 g/mol
Exact Mass1317.59
IUPAC Name3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESC#Cc1ccc(N2C(=O)C(C)C(C)C2=O)cc1.CCC(C)(C)C(=O)OC1(C)C=CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C14H13NO2.C13H22O2.C10H14O/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-11-5-7-12(8-6-11)15-13(16)9(2)10(3)14(15)17;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;1,5-10H,2-3H3;7,9H,5-6,8,10H2,1-4H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
InChIKeyIPRUBRSCBFBBSJ-UHFFFAOYSA-M
XLogP17.24
TPSA193.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.67
LogP ≤ 517.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 167592548) is 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is C#Cc1ccc(N2C(=O)C(C)C(C)C2=O)cc1.CCC(C)(C)C(=O)OC1(C)C=CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The InChIKey is IPRUBRSCBFBBSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C14H13NO2.C13H22O2.C10H14O/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-11-5-7-12(8-6-11)15-13(16)9(2)10(3)14(15)17;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;1,5-10H,2-3H3;7,9H,5-6,8,10H2,1-4H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1.
What are the key properties of 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1318.67 g/mol, XLogP of 17.24, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 167592548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).