4-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol

C12H14O8S — CID 67821005

IUPAC4-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol
SMILESO=S(=O)(C1=CC(O)C(O)(O)C=C1)C1=CC(O)C(O)(O)C=C1
InChIInChI=1S/C12H14O8S/c13-9-5-7(1-3-11(9,15)16)21(19,20)8-2-4-12(17,18)10(14)6-8/h1-6,9-10,13-18H
InChIKeyMHRMQZVIKZURGN-UHFFFAOYSA-N
MW318.30 g/mol
LogP-2.61
Rot. Bonds2

About 4-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol

4-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol (PubChem CID 67821005) has the molecular formula C12H14O8S and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol.

Molecular Properties

Compound Name4-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol
PubChem CID67821005
Molecular FormulaC12H14O8S
Molecular Weight318.30 g/mol
Exact Mass318.04
IUPAC Name4-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol
SMILESO=S(=O)(C1=CC(O)C(O)(O)C=C1)C1=CC(O)C(O)(O)C=C1
InChIInChI=1S/C12H14O8S/c13-9-5-7(1-3-11(9,15)16)21(19,20)8-2-4-12(17,18)10(14)6-8/h1-6,9-10,13-18H
InChIKeyMHRMQZVIKZURGN-UHFFFAOYSA-N
XLogP-2.61
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.30
LogP ≤ 5-2.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol?
The IUPAC name of 4-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol (CID 67821005) is 4-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol.
What is the SMILES notation for 4-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol?
The canonical SMILES for 4-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol is O=S(=O)(C1=CC(O)C(O)(O)C=C1)C1=CC(O)C(O)(O)C=C1.
What is the InChIKey of 4-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol?
The InChIKey is MHRMQZVIKZURGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O8S/c13-9-5-7(1-3-11(9,15)16)21(19,20)8-2-4-12(17,18)10(14)6-8/h1-6,9-10,13-18H.
What are the key properties of 4-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol?
4-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol has a molecular weight of 318.30 g/mol, XLogP of -2.61, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4-trihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-3,5-diene-1,1,2-triol is sourced from PubChem (CID 67821005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).