2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate

C23H29FO4S — CID 123902891

IUPAC2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate
SMILESCC(C)(OC(=O)CCSc1ccc(OC(=O)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29FO4S/c1-22(2,23-12-15-9-16(13-23)11-17(10-15)14-23)28-20(25)7-8-29-19-5-3-18(4-6-19)27-21(24)26/h3-6,15-17H,7-14H2,1-2H3
InChIKeyNLCUKZKPMWEAFS-UHFFFAOYSA-N
MW420.55 g/mol
LogP6.18
Rot. Bonds7

About 2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate

2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate (PubChem CID 123902891) has the molecular formula C23H29FO4S and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate
PubChem CID123902891
Molecular FormulaC23H29FO4S
Molecular Weight420.55 g/mol
Exact Mass420.18
IUPAC Name2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate
SMILESCC(C)(OC(=O)CCSc1ccc(OC(=O)F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29FO4S/c1-22(2,23-12-15-9-16(13-23)11-17(10-15)14-23)28-20(25)7-8-29-19-5-3-18(4-6-19)27-21(24)26/h3-6,15-17H,7-14H2,1-2H3
InChIKeyNLCUKZKPMWEAFS-UHFFFAOYSA-N
XLogP6.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

[3-[2-Adamantylidene-(4-fluorophenyl)sulfanylmethyl]phenyl] 2,2-dimethylpropanoate
CID 15327846
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
2-(1-Adamantyl)propan-2-yl 2-(4-fluorosulfonyloxyphenyl)sulfanylacetate
CID 58445739
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
2-(1-Adamantyl)propan-2-yl 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate;1,2,2,3,3-pentafluorobutane
CID 123590412
(2-Methyl-2-adamantyl) 3-(4-fluorosulfonyloxyphenyl)sulfanylpropanoate
CID 124017372
2-(1-Adamantyl)propan-2-yl 3-[4-(2,2-difluoro-2-methoxyperoxysulfanylacetyl)oxyphenyl]sulfanylpropanoate
CID 140515612

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate (CID 123902891) is 2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate is CC(C)(OC(=O)CCSc1ccc(OC(=O)F)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate?
The InChIKey is NLCUKZKPMWEAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO4S/c1-22(2,23-12-15-9-16(13-23)11-17(10-15)14-23)28-20(25)7-8-29-19-5-3-18(4-6-19)27-21(24)26/h3-6,15-17H,7-14H2,1-2H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate?
2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate has a molecular weight of 420.55 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 3-(4-carbonofluoridoyloxyphenyl)sulfanylpropanoate is sourced from PubChem (CID 123902891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).