1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol

C9H14O6S — CID 159805657

IUPAC1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol
SMILESCOC1(O)C=CC(S(C)(=O)=O)=CC1(O)OC
InChIInChI=1S/C9H14O6S/c1-14-8(10)5-4-7(16(3,12)13)6-9(8,11)15-2/h4-6,10-11H,1-3H3
InChIKeyNKIVXTXMSLLWCU-UHFFFAOYSA-N
MW250.27 g/mol
LogP-0.85
Rot. Bonds3

About 1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol

1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol (PubChem CID 159805657) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is 1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol
PubChem CID159805657
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol
SMILESCOC1(O)C=CC(S(C)(=O)=O)=CC1(O)OC
InChIInChI=1S/C9H14O6S/c1-14-8(10)5-4-7(16(3,12)13)6-9(8,11)15-2/h4-6,10-11H,1-3H3
InChIKeyNKIVXTXMSLLWCU-UHFFFAOYSA-N
XLogP-0.85
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol (CID 159805657) is 1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol is COC1(O)C=CC(S(C)(=O)=O)=CC1(O)OC.
What is the InChIKey of 1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is NKIVXTXMSLLWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6S/c1-14-8(10)5-4-7(16(3,12)13)6-9(8,11)15-2/h4-6,10-11H,1-3H3.
What are the key properties of 1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol?
1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 250.27 g/mol, XLogP of -0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-methylsulfonylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 159805657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).