(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate

C37H39F6O15S3- — CID 58122767

IUPAC(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
SMILESO=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[C-](S(=O)(=O)C(F)(F)C(=O)OC14CC5CC(C1)C(=O)C(C5)C4)S(=O)(=O)C(F)(F)C(=O)OC14CC5CC(C1)C(=O)C(C5)C4)(C3)C2
InChIInChI=1S/C37H39F6O15S3/c38-35(39,28(47)56-32-7-16-1-19(10-32)25(44)20(2-16)11-32)59(50,51)31(60(52,53)36(40,41)29(48)57-33-8-17-3-21(12-33)26(45)22(4-17)13-33)61(54,55)37(42,43)30(49)58-34-9-18-5-23(14-34)27(46)24(6-18)15-34/h16-24H,1-15H2/q-1
InChIKeyNRPRFZXMUZUQFO-UHFFFAOYSA-N
MW933.89 g/mol
LogP3.53
Rot. Bonds12

About (4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate

(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate (PubChem CID 58122767) has the molecular formula C37H39F6O15S3- and a molecular weight of 933.89 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
PubChem CID58122767
Molecular FormulaC37H39F6O15S3-
Molecular Weight933.89 g/mol
Exact Mass933.14
IUPAC Name(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
SMILESO=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[C-](S(=O)(=O)C(F)(F)C(=O)OC14CC5CC(C1)C(=O)C(C5)C4)S(=O)(=O)C(F)(F)C(=O)OC14CC5CC(C1)C(=O)C(C5)C4)(C3)C2
InChIInChI=1S/C37H39F6O15S3/c38-35(39,28(47)56-32-7-16-1-19(10-32)25(44)20(2-16)11-32)59(50,51)31(60(52,53)36(40,41)29(48)57-33-8-17-3-21(12-33)26(45)22(4-17)13-33)61(54,55)37(42,43)30(49)58-34-9-18-5-23(14-34)27(46)24(6-18)15-34/h16-24H,1-15H2/q-1
InChIKeyNRPRFZXMUZUQFO-UHFFFAOYSA-N
XLogP3.53
TPSA232.53 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.89
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate?
The IUPAC name of (4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate (CID 58122767) is (4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate.
What is the SMILES notation for (4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate?
The canonical SMILES for (4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate is O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[C-](S(=O)(=O)C(F)(F)C(=O)OC14CC5CC(C1)C(=O)C(C5)C4)S(=O)(=O)C(F)(F)C(=O)OC14CC5CC(C1)C(=O)C(C5)C4)(C3)C2.
What is the InChIKey of (4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate?
The InChIKey is NRPRFZXMUZUQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F6O15S3/c38-35(39,28(47)56-32-7-16-1-19(10-32)25(44)20(2-16)11-32)59(50,51)31(60(52,53)36(40,41)29(48)57-33-8-17-3-21(12-33)26(45)22(4-17)13-33)61(54,55)37(42,43)30(49)58-34-9-18-5-23(14-34)27(46)24(6-18)15-34/h16-24H,1-15H2/q-1.
What are the key properties of (4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate?
(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate has a molecular weight of 933.89 g/mol, XLogP of 3.53, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate is sourced from PubChem (CID 58122767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).