4-[(4,4-dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol

C14H18O5S — CID 142728977

IUPAC4-[(4,4-dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol
SMILESO=S(CC1=CCC(O)(O)C=C1)CC1=CCC(O)(O)C=C1
InChIInChI=1S/C14H18O5S/c15-13(16)5-1-11(2-6-13)9-20(19)10-12-3-7-14(17,18)8-4-12/h1-5,7,15-18H,6,8-10H2
InChIKeyZIKRGFYUQBORND-UHFFFAOYSA-N
MW298.36 g/mol
LogP-0.13
Rot. Bonds4

About 4-[(4,4-dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol

4-[(4,4-dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol (PubChem CID 142728977) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-[(4,4-dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name4-[(4,4-dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol
PubChem CID142728977
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name4-[(4,4-dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol
SMILESO=S(CC1=CCC(O)(O)C=C1)CC1=CCC(O)(O)C=C1
InChIInChI=1S/C14H18O5S/c15-13(16)5-1-11(2-6-13)9-20(19)10-12-3-7-14(17,18)8-4-12/h1-5,7,15-18H,6,8-10H2
InChIKeyZIKRGFYUQBORND-UHFFFAOYSA-N
XLogP-0.13
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 4-[(4,4-dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol (CID 142728977) is 4-[(4,4-dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 4-[(4,4-dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 4-[(4,4-dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol is O=S(CC1=CCC(O)(O)C=C1)CC1=CCC(O)(O)C=C1.
What is the InChIKey of 4-[(4,4-dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol?
The InChIKey is ZIKRGFYUQBORND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c15-13(16)5-1-11(2-6-13)9-20(19)10-12-3-7-14(17,18)8-4-12/h1-5,7,15-18H,6,8-10H2.
What are the key properties of 4-[(4,4-dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol?
4-[(4,4-dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol has a molecular weight of 298.36 g/mol, XLogP of -0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dihydroxycyclohexa-1,5-dien-1-yl)methylsulfinylmethyl]cyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 142728977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).