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

C23H32O5S2 — CID 126487476

IUPAC2-(1-adamantyl)propan-2-yl 3-(4-methylsulfonyloxyphenyl)sulfanylpropanoate
SMILESCC(C)(OC(=O)CCSc1ccc(OS(C)(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32O5S2/c1-22(2,23-13-16-10-17(14-23)12-18(11-16)15-23)27-21(24)8-9-29-20-6-4-19(5-7-20)28-30(3,25)26/h4-7,16-18H,8-15H2,1-3H3
InChIKeyPZOCSGHFQLFHQN-UHFFFAOYSA-N
MW452.64 g/mol
LogP5.05
Rot. Bonds8

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

2-(1-adamantyl)propan-2-yl 3-(4-methylsulfonyloxyphenyl)sulfanylpropanoate (PubChem CID 126487476) has the molecular formula C23H32O5S2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 3-(4-methylsulfonyloxyphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 3-(4-methylsulfonyloxyphenyl)sulfanylpropanoate
PubChem CID126487476
Molecular FormulaC23H32O5S2
Molecular Weight452.64 g/mol
Exact Mass452.17
IUPAC Name2-(1-adamantyl)propan-2-yl 3-(4-methylsulfonyloxyphenyl)sulfanylpropanoate
SMILESCC(C)(OC(=O)CCSc1ccc(OS(C)(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32O5S2/c1-22(2,23-13-16-10-17(14-23)12-18(11-16)15-23)27-21(24)8-9-29-20-6-4-19(5-7-20)28-30(3,25)26/h4-7,16-18H,8-15H2,1-3H3
InChIKeyPZOCSGHFQLFHQN-UHFFFAOYSA-N
XLogP5.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)propan-2-yl 3-(4-hydroperoxyanilino)propanoate
CID 91397540
2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate
CID 58898903
tert-butyl 3-pyridin-4-ylsulfanylpropanoate
CID 116662596
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
[4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium
CID 89022185
2-(1-adamantyl)propan-2-yl 4-carbonofluoridoylbenzoate
CID 123529920
2-(1-adamantyl)propan-2-yl methyl carbonate
CID 118343727
1-[2-(4-methoxyphenyl)sulfanylethyl]adamantane
CID 142421276
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 123756996
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650953
3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid
CID 170442801
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 3-(4-methylsulfonyloxyphenyl)sulfanylpropanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 3-(4-methylsulfonyloxyphenyl)sulfanylpropanoate (CID 126487476) is 2-(1-adamantyl)propan-2-yl 3-(4-methylsulfonyloxyphenyl)sulfanylpropanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 3-(4-methylsulfonyloxyphenyl)sulfanylpropanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 3-(4-methylsulfonyloxyphenyl)sulfanylpropanoate is CC(C)(OC(=O)CCSc1ccc(OS(C)(=O)=O)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 3-(4-methylsulfonyloxyphenyl)sulfanylpropanoate?
The InChIKey is PZOCSGHFQLFHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O5S2/c1-22(2,23-13-16-10-17(14-23)12-18(11-16)15-23)27-21(24)8-9-29-20-6-4-19(5-7-20)28-30(3,25)26/h4-7,16-18H,8-15H2,1-3H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 3-(4-methylsulfonyloxyphenyl)sulfanylpropanoate?
2-(1-adamantyl)propan-2-yl 3-(4-methylsulfonyloxyphenyl)sulfanylpropanoate has a molecular weight of 452.64 g/mol, XLogP of 5.05, 8 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 3-(4-methylsulfonyloxyphenyl)sulfanylpropanoate is sourced from PubChem (CID 126487476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).