[1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate

C28H30F10O9S2 — CID 87272297

IUPAC[1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)C(OC(=O)C23CC4CC(CC(C4)C2)C3)C(F)(F)F)cc1
InChIInChI=1S/C28H30F10O9S2/c1-23(2,3)18-6-4-17(5-7-18)19(39)45-20(25(29,30)31)27(35,36)48(41,42)47-49(43,44)28(37,38)21(26(32,33)34)46-22(40)24-11-14-8-15(12-24)10-16(9-14)13-24/h4-7,14-16,20-21H,8-13H2,1-3H3
InChIKeyGRCOELXNELJNBR-UHFFFAOYSA-N
MW764.65 g/mol
LogP6.62
Rot. Bonds10

About [1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate

[1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate (PubChem CID 87272297) has the molecular formula C28H30F10O9S2 and a molecular weight of 764.65 g/mol. Its IUPAC name is [1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
PubChem CID87272297
Molecular FormulaC28H30F10O9S2
Molecular Weight764.65 g/mol
Exact Mass764.12
IUPAC Name[1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)C(OC(=O)C23CC4CC(CC(C4)C2)C3)C(F)(F)F)cc1
InChIInChI=1S/C28H30F10O9S2/c1-23(2,3)18-6-4-17(5-7-18)19(39)45-20(25(29,30)31)27(35,36)48(41,42)47-49(43,44)28(37,38)21(26(32,33)34)46-22(40)24-11-14-8-15(12-24)10-16(9-14)13-24/h4-7,14-16,20-21H,8-13H2,1-3H3
InChIKeyGRCOELXNELJNBR-UHFFFAOYSA-N
XLogP6.62
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.65
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate with MolForge

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Related Compounds

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3-Trifluoromethylbenzoic acid, 2-(1-adamantyl)ethyl ester
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4-Trifluoromethylbenzoic acid. 1-adamantylmethyl ester
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4-Trifluoromethylbenzoic acid. 2-(1-adamantyl)ethyl ester
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2-(Trifluoromethyl)benzoic acid. 2-(1-adamantyl)ethyl ester
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Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate (CID 87272297) is [1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate is CC(C)(C)c1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)C(OC(=O)C23CC4CC(CC(C4)C2)C3)C(F)(F)F)cc1.
What is the InChIKey of [1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
The InChIKey is GRCOELXNELJNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F10O9S2/c1-23(2,3)18-6-4-17(5-7-18)19(39)45-20(25(29,30)31)27(35,36)48(41,42)47-49(43,44)28(37,38)21(26(32,33)34)46-22(40)24-11-14-8-15(12-24)10-16(9-14)13-24/h4-7,14-16,20-21H,8-13H2,1-3H3.
What are the key properties of [1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate?
[1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate has a molecular weight of 764.65 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-tert-butylbenzoyl)oxy-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 87272297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).