1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol

C14H18O6S — CID 150461636

IUPAC1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol
SMILESCC1=CC(O)C(O)(S(=O)(=O)C2(O)C=CC(C)=CC2O)C=C1
InChIInChI=1S/C14H18O6S/c1-9-3-5-13(17,11(15)7-9)21(19,20)14(18)6-4-10(2)8-12(14)16/h3-8,11-12,15-18H,1-2H3
InChIKeyHPXBGPUYEPKKON-UHFFFAOYSA-N
MW314.36 g/mol
LogP-0.47
Rot. Bonds2

About 1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol

1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol (PubChem CID 150461636) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol
PubChem CID150461636
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol
SMILESCC1=CC(O)C(O)(S(=O)(=O)C2(O)C=CC(C)=CC2O)C=C1
InChIInChI=1S/C14H18O6S/c1-9-3-5-13(17,11(15)7-9)21(19,20)14(18)6-4-10(2)8-12(14)16/h3-8,11-12,15-18H,1-2H3
InChIKeyHPXBGPUYEPKKON-UHFFFAOYSA-N
XLogP-0.47
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol (CID 150461636) is 1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol is CC1=CC(O)C(O)(S(=O)(=O)C2(O)C=CC(C)=CC2O)C=C1.
What is the InChIKey of 1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is HPXBGPUYEPKKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6S/c1-9-3-5-13(17,11(15)7-9)21(19,20)14(18)6-4-10(2)8-12(14)16/h3-8,11-12,15-18H,1-2H3.
What are the key properties of 1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol?
1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 314.36 g/mol, XLogP of -0.47, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6-dihydroxy-4-methylcyclohexa-2,4-dien-1-yl)sulfonyl-4-methylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 150461636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).