4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol

C19H30O4S — CID 155513539

IUPAC4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol
SMILESCCCCCCCCCCCS(=O)(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C19H30O4S/c1-2-3-4-5-6-7-8-9-10-14-24(22,23)15-13-17-11-12-18(20)19(21)16-17/h11-13,15-16,20-21H,2-10,14H2,1H3/b15-13+
InChIKeyRVQGVPSLTNTVKL-FYWRMAATSA-N
MW354.51 g/mol
LogP5.01
Rot. Bonds12

About 4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol

4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol (PubChem CID 155513539) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is 4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol
PubChem CID155513539
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Name4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol
SMILESCCCCCCCCCCCS(=O)(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C19H30O4S/c1-2-3-4-5-6-7-8-9-10-14-24(22,23)15-13-17-11-12-18(20)19(21)16-17/h11-13,15-16,20-21H,2-10,14H2,1H3/b15-13+
InChIKeyRVQGVPSLTNTVKL-FYWRMAATSA-N
XLogP5.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol (CID 155513539) is 4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol is CCCCCCCCCCCS(=O)(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol?
The InChIKey is RVQGVPSLTNTVKL-FYWRMAATSA-N. The full InChI is InChI=1S/C19H30O4S/c1-2-3-4-5-6-7-8-9-10-14-24(22,23)15-13-17-11-12-18(20)19(21)16-17/h11-13,15-16,20-21H,2-10,14H2,1H3/b15-13+.
What are the key properties of 4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol?
4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol has a molecular weight of 354.51 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-undecylsulfonylethenyl]benzene-1,2-diol is sourced from PubChem (CID 155513539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).