(3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate

C32H34F2O3S — CID 87192094

IUPAC(3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate
SMILESO=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)C(F)S(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34F2O3S/c33-28(30(35)37-22-31-17-23-16-24(18-31)20-32(36,19-23)21-31)29(34)38(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,23-24,28-29,36H,16-22H2
InChIKeyCHLINNKQGVPWRR-UHFFFAOYSA-N
MW536.68 g/mol
LogP7.48
Rot. Bonds8

About (3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate

(3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate (PubChem CID 87192094) has the molecular formula C32H34F2O3S and a molecular weight of 536.68 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate
PubChem CID87192094
Molecular FormulaC32H34F2O3S
Molecular Weight536.68 g/mol
Exact Mass536.22
IUPAC Name(3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate
SMILESO=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)C(F)S(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H34F2O3S/c33-28(30(35)37-22-31-17-23-16-24(18-31)20-32(36,19-23)21-31)29(34)38(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,23-24,28-29,36H,16-22H2
InChIKeyCHLINNKQGVPWRR-UHFFFAOYSA-N
XLogP7.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate?
The IUPAC name of (3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate (CID 87192094) is (3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate is O=C(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)C(F)S(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate?
The InChIKey is CHLINNKQGVPWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2O3S/c33-28(30(35)37-22-31-17-23-16-24(18-31)20-32(36,19-23)21-31)29(34)38(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,23-24,28-29,36H,16-22H2.
What are the key properties of (3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate?
(3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate has a molecular weight of 536.68 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl)methyl 2,3-difluoro-3-(triphenyl-λ4-sulfanyl)propanoate is sourced from PubChem (CID 87192094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).