4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol

C12H14O6S — CID 67530283

IUPAC4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol
SMILESO=S(=O)(C1=CCC(O)(O)C=C1)C1=CCC(O)(O)C=C1
InChIInChI=1S/C12H14O6S/c13-11(14)5-1-9(2-6-11)19(17,18)10-3-7-12(15,16)8-4-10/h1-5,7,13-16H,6,8H2
InChIKeyYMVXZMOEVXBZTE-UHFFFAOYSA-N
MW286.30 g/mol
LogP-0.55
Rot. Bonds2

About 4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol

4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol (PubChem CID 67530283) has the molecular formula C12H14O6S and a molecular weight of 286.30 g/mol. Its IUPAC name is 4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol
PubChem CID67530283
Molecular FormulaC12H14O6S
Molecular Weight286.30 g/mol
Exact Mass286.05
IUPAC Name4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol
SMILESO=S(=O)(C1=CCC(O)(O)C=C1)C1=CCC(O)(O)C=C1
InChIInChI=1S/C12H14O6S/c13-11(14)5-1-9(2-6-11)19(17,18)10-3-7-12(15,16)8-4-10/h1-5,7,13-16H,6,8H2
InChIKeyYMVXZMOEVXBZTE-UHFFFAOYSA-N
XLogP-0.55
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
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 4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol (CID 67530283) is 4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol is O=S(=O)(C1=CCC(O)(O)C=C1)C1=CCC(O)(O)C=C1.
What is the InChIKey of 4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol?
The InChIKey is YMVXZMOEVXBZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6S/c13-11(14)5-1-9(2-6-11)19(17,18)10-3-7-12(15,16)8-4-10/h1-5,7,13-16H,6,8H2.
What are the key properties of 4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol?
4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol has a molecular weight of 286.30 g/mol, XLogP of -0.55, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 67530283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).