1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol

C15H22O5S — CID 22632087

IUPAC1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol
SMILESC=CCC1=C(CC=C)C(O)C(O)(CS(=O)(=O)CCO)C=C1
InChIInChI=1S/C15H22O5S/c1-3-5-12-7-8-15(18,11-21(19,20)10-9-16)14(17)13(12)6-4-2/h3-4,7-8,14,16-18H,1-2,5-6,9-11H2
InChIKeyASOFPVZYFNTQBJ-UHFFFAOYSA-N
MW314.40 g/mol
LogP0.50
Rot. Bonds8

About 1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol

1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol (PubChem CID 22632087) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol
PubChem CID22632087
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol
SMILESC=CCC1=C(CC=C)C(O)C(O)(CS(=O)(=O)CCO)C=C1
InChIInChI=1S/C15H22O5S/c1-3-5-12-7-8-15(18,11-21(19,20)10-9-16)14(17)13(12)6-4-2/h3-4,7-8,14,16-18H,1-2,5-6,9-11H2
InChIKeyASOFPVZYFNTQBJ-UHFFFAOYSA-N
XLogP0.50
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol (CID 22632087) is 1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol is C=CCC1=C(CC=C)C(O)C(O)(CS(=O)(=O)CCO)C=C1.
What is the InChIKey of 1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol?
The InChIKey is ASOFPVZYFNTQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-3-5-12-7-8-15(18,11-21(19,20)10-9-16)14(17)13(12)6-4-2/h3-4,7-8,14,16-18H,1-2,5-6,9-11H2.
What are the key properties of 1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol?
1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol has a molecular weight of 314.40 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylsulfonylmethyl)-3,4-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 22632087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).