2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)

C82H111F3O12S4 — CID 158915281

IUPAC2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)
SMILESCCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.O=C(OCCC(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/2C26H35S.C15H20F2O7S.C15H23FO5S/c2*1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-25(20-18-23)27-22-21-24-15-12-13-16-26(24)27;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;16-13(9-22(18,19)20)1-2-21-14(17)15-6-10-3-11(7-15)5-12(4-10)8-15/h2*12-13,15-22H,2-11,14H2,1H3;9-11H,1-8H2,(H,20,21,22);10-13H,1-9H2,(H,18,19,20)/q2*+1;;/p-2
InChIKeyJHDOWGDYPDATDR-UHFFFAOYSA-L
MW1474.04 g/mol
LogP21.53
Rot. Bonds36

About 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)

2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium) (PubChem CID 158915281) has the molecular formula C82H111F3O12S4 and a molecular weight of 1474.04 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium).

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)
PubChem CID158915281
Molecular FormulaC82H111F3O12S4
Molecular Weight1474.04 g/mol
Exact Mass1472.69
IUPAC Name2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)
SMILESCCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.O=C(OCCC(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/2C26H35S.C15H20F2O7S.C15H23FO5S/c2*1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-25(20-18-23)27-22-21-24-15-12-13-16-26(24)27;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;16-13(9-22(18,19)20)1-2-21-14(17)15-6-10-3-11(7-15)5-12(4-10)8-15/h2*12-13,15-22H,2-11,14H2,1H3;9-11H,1-8H2,(H,20,21,22);10-13H,1-9H2,(H,18,19,20)/q2*+1;;/p-2
InChIKeyJHDOWGDYPDATDR-UHFFFAOYSA-L
XLogP21.53
TPSA193.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001474.04
LogP ≤ 521.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)?
The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium) (CID 158915281) is 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium).
What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)?
The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium) is CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.O=C(OCCC(F)CS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCOC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)?
The InChIKey is JHDOWGDYPDATDR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H35S.C15H20F2O7S.C15H23FO5S/c2*1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-25(20-18-23)27-22-21-24-15-12-13-16-26(24)27;16-15(17,25(20,21)22)13(19)24-2-1-23-12(18)14-6-9-3-10(7-14)5-11(4-9)8-14;16-13(9-22(18,19)20)1-2-21-14(17)15-6-10-3-11(7-15)5-12(4-10)8-15/h2*12-13,15-22H,2-11,14H2,1H3;9-11H,1-8H2,(H,20,21,22);10-13H,1-9H2,(H,18,19,20)/q2*+1;;/p-2.
What are the key properties of 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)?
2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium) has a molecular weight of 1474.04 g/mol, XLogP of 21.53, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-(adamantane-1-carbonyloxy)-2-fluorobutane-1-sulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium) is sourced from PubChem (CID 158915281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).