4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

C48H53F4O9S2+ — CID 147209999

IUPAC4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCc1cc(-[s+]2c3ccccc3c3ccc(C4C5CC6(O)CC4CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)(C5)C6)cc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C48H52F4O9S2/c1-26-12-35(13-27(2)42(26)60-24-40(53)61-44(3)33-15-28-14-29(17-33)18-34(44)16-28)62-38-7-5-4-6-36(38)37-9-8-30(19-39(37)62)41-31-20-45(21-32(41)23-46(55,22-31)25-45)43(54)59-11-10-47(49,50)48(51,52)63(56,57)58/h4-9,12-13,19,28-29,31-34,41,55H,10-11,14-18,20-25H2,1-3H3/p+1
InChIKeyCEZUSTUWAWWXRS-UHFFFAOYSA-O
MW914.07 g/mol
LogP10.56
Rot. Bonds12

About 4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 147209999) has the molecular formula C48H53F4O9S2+ and a molecular weight of 914.07 g/mol. Its IUPAC name is 4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
PubChem CID147209999
Molecular FormulaC48H53F4O9S2+
Molecular Weight914.07 g/mol
Exact Mass913.31
IUPAC Name4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCc1cc(-[s+]2c3ccccc3c3ccc(C4C5CC6(O)CC4CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)(C5)C6)cc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C48H52F4O9S2/c1-26-12-35(13-27(2)42(26)60-24-40(53)61-44(3)33-15-28-14-29(17-33)18-34(44)16-28)62-38-7-5-4-6-36(38)37-9-8-30(19-39(37)62)41-31-20-45(21-32(41)23-46(55,22-31)25-45)43(54)59-11-10-47(49,50)48(51,52)63(56,57)58/h4-9,12-13,19,28-29,31-34,41,55H,10-11,14-18,20-25H2,1-3H3/p+1
InChIKeyCEZUSTUWAWWXRS-UHFFFAOYSA-O
XLogP10.56
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.07
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The IUPAC name of 4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (CID 147209999) is 4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The canonical SMILES for 4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is Cc1cc(-[s+]2c3ccccc3c3ccc(C4C5CC6(O)CC4CC(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)(C5)C6)cc32)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The InChIKey is CEZUSTUWAWWXRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H52F4O9S2/c1-26-12-35(13-27(2)42(26)60-24-40(53)61-44(3)33-15-28-14-29(17-33)18-34(44)16-28)62-38-7-5-4-6-36(38)37-9-8-30(19-39(37)62)41-31-20-45(21-32(41)23-46(55,22-31)25-45)43(54)59-11-10-47(49,50)48(51,52)63(56,57)58/h4-9,12-13,19,28-29,31-34,41,55H,10-11,14-18,20-25H2,1-3H3/p+1.
What are the key properties of 4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 914.07 g/mol, XLogP of 10.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 147209999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).