4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one

C14H14O3S — CID 11322988

IUPAC4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one
SMILESCc1ccc([S@@](=O)CC2(O)C=CC(=O)C=C2)cc1
InChIInChI=1S/C14H14O3S/c1-11-2-4-13(5-3-11)18(17)10-14(16)8-6-12(15)7-9-14/h2-9,16H,10H2,1H3/t18-/m0/s1
InChIKeyOLOAOMFBAOPUCS-SFHVURJKSA-N
MW262.33 g/mol
LogP1.53
Rot. Bonds3

About 4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one

4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one (PubChem CID 11322988) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one
PubChem CID11322988
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one
SMILESCc1ccc([S@@](=O)CC2(O)C=CC(=O)C=C2)cc1
InChIInChI=1S/C14H14O3S/c1-11-2-4-13(5-3-11)18(17)10-14(16)8-6-12(15)7-9-14/h2-9,16H,10H2,1H3/t18-/m0/s1
InChIKeyOLOAOMFBAOPUCS-SFHVURJKSA-N
XLogP1.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one (CID 11322988) is 4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one is Cc1ccc([S@@](=O)CC2(O)C=CC(=O)C=C2)cc1.
What is the InChIKey of 4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one?
The InChIKey is OLOAOMFBAOPUCS-SFHVURJKSA-N. The full InChI is InChI=1S/C14H14O3S/c1-11-2-4-13(5-3-11)18(17)10-14(16)8-6-12(15)7-9-14/h2-9,16H,10H2,1H3/t18-/m0/s1.
What are the key properties of 4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one?
4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one has a molecular weight of 262.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[(S)-(4-methylphenyl)sulfinyl]methyl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11322988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).