3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate

C76H93F3INO13S2 — CID 160968430

IUPAC3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)NC(=O)c1cc(I)ccc1O.CCC(C)(C)C(=O)OC(C)(C)c1ccccc1.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.C15H22O2.C13H16INO3.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;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-4-13(2,3)12(18)15-11(17)9-7-8(14)5-6-10(9)16;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;7-11H,6H2,1-5H3;5-7,16H,4H2,1-3H3,(H,15,17,18);4-8,11H,3H2,1-2H3/q;+1;;;/p-1
InChIKeySXXWDTANWSPBBT-UHFFFAOYSA-M
MW1476.61 g/mol
LogP18.55
Rot. Bonds17

About 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate

3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate (PubChem CID 160968430) has the molecular formula C76H93F3INO13S2 and a molecular weight of 1476.61 g/mol. Its IUPAC name is 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate
PubChem CID160968430
Molecular FormulaC76H93F3INO13S2
Molecular Weight1476.61 g/mol
Exact Mass1475.51
IUPAC Name3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)NC(=O)c1cc(I)ccc1O.CCC(C)(C)C(=O)OC(C)(C)c1ccccc1.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.C15H22O2.C13H16INO3.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;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-4-13(2,3)12(18)15-11(17)9-7-8(14)5-6-10(9)16;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;7-11H,6H2,1-5H3;5-7,16H,4H2,1-3H3,(H,15,17,18);4-8,11H,3H2,1-2H3/q;+1;;;/p-1
InChIKeySXXWDTANWSPBBT-UHFFFAOYSA-M
XLogP18.55
TPSA222.73 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.61
LogP ≤ 518.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate (CID 160968430) is 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)NC(=O)c1cc(I)ccc1O.CCC(C)(C)C(=O)OC(C)(C)c1ccccc1.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;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate?
The InChIKey is SXXWDTANWSPBBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C15H22O2.C13H16INO3.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;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-4-13(2,3)12(18)15-11(17)9-7-8(14)5-6-10(9)16;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;7-11H,6H2,1-5H3;5-7,16H,4H2,1-3H3,(H,15,17,18);4-8,11H,3H2,1-2H3/q;+1;;;/p-1.
What are the key properties of 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate?
3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 1476.61 g/mol, XLogP of 18.55, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 160968430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).