2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol

C13H22O5S — CID 141226585

IUPAC2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol
SMILESCCC(C(O)(O)O)S(=O)(=O)C1(C)C=CC(C)=CC1C
InChIInChI=1S/C13H22O5S/c1-5-11(13(14,15)16)19(17,18)12(4)7-6-9(2)8-10(12)3/h6-8,10-11,14-16H,5H2,1-4H3
InChIKeyMDGLRIYEMCSKEM-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.72
Rot. Bonds4

About 2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol

2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol (PubChem CID 141226585) has the molecular formula C13H22O5S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol.

Molecular Properties

Compound Name2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol
PubChem CID141226585
Molecular FormulaC13H22O5S
Molecular Weight290.38 g/mol
Exact Mass290.12
IUPAC Name2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol
SMILESCCC(C(O)(O)O)S(=O)(=O)C1(C)C=CC(C)=CC1C
InChIInChI=1S/C13H22O5S/c1-5-11(13(14,15)16)19(17,18)12(4)7-6-9(2)8-10(12)3/h6-8,10-11,14-16H,5H2,1-4H3
InChIKeyMDGLRIYEMCSKEM-UHFFFAOYSA-N
XLogP0.72
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,6-Dimethylcyclohexa-2,4-dien-1-yl)sulfonylethane-1,2-diol
CID 141326929

Frequently Asked Questions

What is the IUPAC name of 2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol?
The IUPAC name of 2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol (CID 141226585) is 2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol.
What is the SMILES notation for 2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol?
The canonical SMILES for 2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol is CCC(C(O)(O)O)S(=O)(=O)C1(C)C=CC(C)=CC1C.
What is the InChIKey of 2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol?
The InChIKey is MDGLRIYEMCSKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5S/c1-5-11(13(14,15)16)19(17,18)12(4)7-6-9(2)8-10(12)3/h6-8,10-11,14-16H,5H2,1-4H3.
What are the key properties of 2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol?
2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol has a molecular weight of 290.38 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylbutane-1,1,1-triol is sourced from PubChem (CID 141226585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).