2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium

C40H36F5NO8S2 — CID 160876915

IUPAC2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium
SMILESCn1c2ccccc2c(=O)c2cc([S+](c3ccc(O)cc3)c3ccc(O)cc3)ccc21.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H19NO3S.C14H17F5O5S/c1-27-24-5-3-2-4-22(24)26(30)23-16-21(14-15-25(23)27)31(19-10-6-17(28)7-11-19)20-12-8-18(29)9-13-20;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12/h2-16H,1H3,(H-,28,29);7-10H,1-6H2,(H,21,22,23)
InChIKeySMNAKGPHYDNJLD-UHFFFAOYSA-N
MW817.85 g/mol
LogP8.01
Rot. Bonds7

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium (PubChem CID 160876915) has the molecular formula C40H36F5NO8S2 and a molecular weight of 817.85 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium
PubChem CID160876915
Molecular FormulaC40H36F5NO8S2
Molecular Weight817.85 g/mol
Exact Mass817.18
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium
SMILESCn1c2ccccc2c(=O)c2cc([S+](c3ccc(O)cc3)c3ccc(O)cc3)ccc21.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H19NO3S.C14H17F5O5S/c1-27-24-5-3-2-4-22(24)26(30)23-16-21(14-15-25(23)27)31(19-10-6-17(28)7-11-19)20-12-8-18(29)9-13-20;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12/h2-16H,1H3,(H-,28,29);7-10H,1-6H2,(H,21,22,23)
InChIKeySMNAKGPHYDNJLD-UHFFFAOYSA-N
XLogP8.01
TPSA145.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.85
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium (CID 160876915) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium is Cn1c2ccccc2c(=O)c2cc([S+](c3ccc(O)cc3)c3ccc(O)cc3)ccc21.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium?
The InChIKey is SMNAKGPHYDNJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO3S.C14H17F5O5S/c1-27-24-5-3-2-4-22(24)26(30)23-16-21(14-15-25(23)27)31(19-10-6-17(28)7-11-19)20-12-8-18(29)9-13-20;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12/h2-16H,1H3,(H-,28,29);7-10H,1-6H2,(H,21,22,23).
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium?
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium has a molecular weight of 817.85 g/mol, XLogP of 8.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-hydroxyphenyl)-(10-methyl-9-oxoacridin-2-yl)sulfanium is sourced from PubChem (CID 160876915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).