2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate

C21H27FO5S2 — CID 58445739

IUPAC2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate
SMILESCC(C)(OC(=O)CSc1ccc(OS(=O)(=O)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27FO5S2/c1-20(2,21-10-14-7-15(11-21)9-16(8-14)12-21)26-19(23)13-28-18-5-3-17(4-6-18)27-29(22,24)25/h3-6,14-16H,7-13H2,1-2H3
InChIKeyOKFHOVGZALNWGZ-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.91
Rot. Bonds7

About 2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate

2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate (PubChem CID 58445739) has the molecular formula C21H27FO5S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate
PubChem CID58445739
Molecular FormulaC21H27FO5S2
Molecular Weight442.57 g/mol
Exact Mass442.13
IUPAC Name2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate
SMILESCC(C)(OC(=O)CSc1ccc(OS(=O)(=O)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27FO5S2/c1-20(2,21-10-14-7-15(11-21)9-16(8-14)12-21)26-19(23)13-28-18-5-3-17(4-6-18)27-29(22,24)25/h3-6,14-16H,7-13H2,1-2H3
InChIKeyOKFHOVGZALNWGZ-UHFFFAOYSA-N
XLogP4.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-Adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate
CID 57568904
2-(1-Adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate
CID 58031119
2-(1-Adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate
CID 58051965
2-(1-Adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate
CID 58108251
Sodium;3-[4-[3-[1-(2-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 87836966
3-[4-[3-[1-(2-Adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87836967
2-(1-Adamantyl)propan-2-yl 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylacetate
CID 89393948
2-(1-Adamantyl)propan-2-yl 3-[4-(1,1-difluoroethylsulfonyloxy)phenyl]sulfanylpropanoate
CID 89411075
2-(1-Adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylperoxysulfanyloxy)phenyl]sulfanylpropanoate
CID 118048703
1-[5-(4-Fluorosulfonyloxyphenyl)sulfanyl-3-hydroperoxy-2-methylpentan-2-yl]adamantane
CID 123364495
2-(1-Adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate
CID 123544586
2-(1-Adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane
CID 123590412

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate (CID 58445739) is 2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate is CC(C)(OC(=O)CSc1ccc(OS(=O)(=O)F)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate?
The InChIKey is OKFHOVGZALNWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO5S2/c1-20(2,21-10-14-7-15(11-21)9-16(8-14)12-21)26-19(23)13-28-18-5-3-17(4-6-18)27-29(22,24)25/h3-6,14-16H,7-13H2,1-2H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate?
2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate has a molecular weight of 442.57 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate is sourced from PubChem (CID 58445739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).