1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol

C13H20O3S — CID 176894654

IUPAC1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol
SMILESCC1=CCC(O)(S(=O)(=O)C2CCCCC2)C=C1
InChIInChI=1S/C13H20O3S/c1-11-7-9-13(14,10-8-11)17(15,16)12-5-3-2-4-6-12/h7-9,12,14H,2-6,10H2,1H3
InChIKeyMEWBNSNKBSQDML-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.33
Rot. Bonds2

About 1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol

1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol (PubChem CID 176894654) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol
PubChem CID176894654
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol
SMILESCC1=CCC(O)(S(=O)(=O)C2CCCCC2)C=C1
InChIInChI=1S/C13H20O3S/c1-11-7-9-13(14,10-8-11)17(15,16)12-5-3-2-4-6-12/h7-9,12,14H,2-6,10H2,1H3
InChIKeyMEWBNSNKBSQDML-UHFFFAOYSA-N
XLogP2.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-Dihydroxybenzyl sulfone
CID 129825290
4-[(4,4-Dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol
CID 142728977
6-(6,6-Dihydroxycyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol
CID 153967838
1-(1-Hydroxy-5-methylcyclohexa-2,4-dien-1-yl)sulfonyl-5-methylcyclohexa-2,4-dien-1-ol
CID 154170197
1-(1-Hydroxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-3,5-dimethylcyclohexa-2,4-dien-1-ol
CID 160318339

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol (CID 176894654) is 1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol is CC1=CCC(O)(S(=O)(=O)C2CCCCC2)C=C1.
What is the InChIKey of 1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is MEWBNSNKBSQDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-11-7-9-13(14,10-8-11)17(15,16)12-5-3-2-4-6-12/h7-9,12,14H,2-6,10H2,1H3.
What are the key properties of 1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol?
1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 256.37 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfonyl-4-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 176894654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).