[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate

C49H54F4O11S2 — CID 131748187

IUPAC[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
SMILESCOc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1CC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C34H35O5S.C15H20F4O6S/c1-34(24-14-21-13-22(16-24)17-25(34)15-21)39-33(36)20-38-32(35)19-23-18-26(11-12-29(23)37-2)40-30-9-5-3-7-27(30)28-8-4-6-10-31(28)40;16-14(17,15(18,19)26(22,23)24)1-2-25-11(20)12-4-9-3-10(5-12)7-13(21,6-9)8-12/h3-12,18,21-22,24-25H,13-17,19-20H2,1-2H3;9-10,21H,1-8H2,(H,22,23,24)/q+1;/p-1
InChIKeyZHBVEMWJHLQIKT-UHFFFAOYSA-M
MW959.09 g/mol
LogP9.61
Rot. Bonds13

About [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate

[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate (PubChem CID 131748187) has the molecular formula C49H54F4O11S2 and a molecular weight of 959.09 g/mol. Its IUPAC name is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate.

Molecular Properties

Compound Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
PubChem CID131748187
Molecular FormulaC49H54F4O11S2
Molecular Weight959.09 g/mol
Exact Mass958.30
IUPAC Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
SMILESCOc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1CC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C34H35O5S.C15H20F4O6S/c1-34(24-14-21-13-22(16-24)17-25(34)15-21)39-33(36)20-38-32(35)19-23-18-26(11-12-29(23)37-2)40-30-9-5-3-7-27(30)28-8-4-6-10-31(28)40;16-14(17,15(18,19)26(22,23)24)1-2-25-11(20)12-4-9-3-10(5-12)7-13(21,6-9)8-12/h3-12,18,21-22,24-25H,13-17,19-20H2,1-2H3;9-10,21H,1-8H2,(H,22,23,24)/q+1;/p-1
InChIKeyZHBVEMWJHLQIKT-UHFFFAOYSA-M
XLogP9.61
TPSA165.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.09
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
The IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate (CID 131748187) is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate.
What is the SMILES notation for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
The canonical SMILES for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate is COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1CC(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
The InChIKey is ZHBVEMWJHLQIKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H35O5S.C15H20F4O6S/c1-34(24-14-21-13-22(16-24)17-25(34)15-21)39-33(36)20-38-32(35)19-23-18-26(11-12-29(23)37-2)40-30-9-5-3-7-27(30)28-8-4-6-10-31(28)40;16-14(17,15(18,19)26(22,23)24)1-2-25-11(20)12-4-9-3-10(5-12)7-13(21,6-9)8-12/h3-12,18,21-22,24-25H,13-17,19-20H2,1-2H3;9-10,21H,1-8H2,(H,22,23,24)/q+1;/p-1.
What are the key properties of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate?
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate has a molecular weight of 959.09 g/mol, XLogP of 9.61, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)acetate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate is sourced from PubChem (CID 131748187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).