1-[(4-methoxyphenyl)methylsulfonyl]adamantane

C18H24O3S — CID 167898856

IUPAC1-[(4-methoxyphenyl)methylsulfonyl]adamantane
SMILESCOc1ccc(CS(=O)(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H24O3S/c1-21-17-4-2-13(3-5-17)12-22(19,20)18-9-14-6-15(10-18)8-16(7-14)11-18/h2-5,14-16H,6-12H2,1H3
InChIKeyVHWYEMYPXKFMLN-UHFFFAOYSA-N
MW320.45 g/mol
LogP3.58
Rot. Bonds4

About 1-[(4-methoxyphenyl)methylsulfonyl]adamantane

1-[(4-methoxyphenyl)methylsulfonyl]adamantane (PubChem CID 167898856) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methylsulfonyl]adamantane.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methylsulfonyl]adamantane
PubChem CID167898856
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name1-[(4-methoxyphenyl)methylsulfonyl]adamantane
SMILESCOc1ccc(CS(=O)(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H24O3S/c1-21-17-4-2-13(3-5-17)12-22(19,20)18-9-14-6-15(10-18)8-16(7-14)11-18/h2-5,14-16H,6-12H2,1H3
InChIKeyVHWYEMYPXKFMLN-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one
CID 135008863
1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
CID 102403256
1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene
CID 67568906
(2S)-N-(1-adamantyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9130350
N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide
CID 4028517
1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene
CID 160857986
N-[2-[2-(adamantane-1-carbonyl)hydrazinyl]-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 18159466
[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697987
(R)-1-adamantyl-(4-methoxyphenyl)methanol
CID 7064962
1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene
CID 21323907
N-[3-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 31835828
2-[1-adamantyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxyacetamide
CID 71462975

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methylsulfonyl]adamantane?
The IUPAC name of 1-[(4-methoxyphenyl)methylsulfonyl]adamantane (CID 167898856) is 1-[(4-methoxyphenyl)methylsulfonyl]adamantane.
What is the SMILES notation for 1-[(4-methoxyphenyl)methylsulfonyl]adamantane?
The canonical SMILES for 1-[(4-methoxyphenyl)methylsulfonyl]adamantane is COc1ccc(CS(=O)(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methylsulfonyl]adamantane?
The InChIKey is VHWYEMYPXKFMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-21-17-4-2-13(3-5-17)12-22(19,20)18-9-14-6-15(10-18)8-16(7-14)11-18/h2-5,14-16H,6-12H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methylsulfonyl]adamantane?
1-[(4-methoxyphenyl)methylsulfonyl]adamantane has a molecular weight of 320.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methylsulfonyl]adamantane is sourced from PubChem (CID 167898856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).