(E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid

C18H14O3S — CID 153309938

IUPAC(E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid
SMILESC=Cc1c2ccccc2c(/C=C/S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C18H14O3S/c1-2-13-14-7-3-5-9-16(14)18(11-12-22(19,20)21)17-10-6-4-8-15(13)17/h2-12H,1H2,(H,19,20,21)/b12-11+
InChIKeyNXNANGZJEVZURN-VAWYXSNFSA-N
MW310.37 g/mol
LogP4.49
Rot. Bonds3

About (E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid

(E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid (PubChem CID 153309938) has the molecular formula C18H14O3S and a molecular weight of 310.37 g/mol. Its IUPAC name is (E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid.

Molecular Properties

Compound Name(E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid
PubChem CID153309938
Molecular FormulaC18H14O3S
Molecular Weight310.37 g/mol
Exact Mass310.07
IUPAC Name(E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid
SMILESC=Cc1c2ccccc2c(/C=C/S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C18H14O3S/c1-2-13-14-7-3-5-9-16(14)18(11-12-22(19,20)21)17-10-6-4-8-15(13)17/h2-12H,1H2,(H,19,20,21)/b12-11+
InChIKeyNXNANGZJEVZURN-VAWYXSNFSA-N
XLogP4.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid?
The IUPAC name of (E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid (CID 153309938) is (E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid.
What is the SMILES notation for (E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid?
The canonical SMILES for (E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid is C=Cc1c2ccccc2c(/C=C/S(=O)(=O)O)c2ccccc12.
What is the InChIKey of (E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid?
The InChIKey is NXNANGZJEVZURN-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H14O3S/c1-2-13-14-7-3-5-9-16(14)18(11-12-22(19,20)21)17-10-6-4-8-15(13)17/h2-12H,1H2,(H,19,20,21)/b12-11+.
What are the key properties of (E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid?
(E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid has a molecular weight of 310.37 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(10-ethenylanthracen-9-yl)ethenesulfonic acid is sourced from PubChem (CID 153309938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).