ethene;pyrene-1-sulfonic acid

C18H14O3S — CID 157123261

IUPACethene;pyrene-1-sulfonic acid
SMILESC=C.O=S(=O)(O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H10O3S.C2H4/c17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-2/h1-9H,(H,17,18,19);1-2H2
InChIKeyAIFLVHBHKAEYFH-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.63
Rot. Bonds1

About ethene;pyrene-1-sulfonic acid

ethene;pyrene-1-sulfonic acid (PubChem CID 157123261) has the molecular formula C18H14O3S and a molecular weight of 310.37 g/mol. Its IUPAC name is ethene;pyrene-1-sulfonic acid.

Molecular Properties

Compound Nameethene;pyrene-1-sulfonic acid
PubChem CID157123261
Molecular FormulaC18H14O3S
Molecular Weight310.37 g/mol
Exact Mass310.07
IUPAC Nameethene;pyrene-1-sulfonic acid
SMILESC=C.O=S(=O)(O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H10O3S.C2H4/c17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-2/h1-9H,(H,17,18,19);1-2H2
InChIKeyAIFLVHBHKAEYFH-UHFFFAOYSA-N
XLogP4.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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8-hydroxypyrene-1-sulfonic acid
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pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene
CID 174280947
formaldehyde;phenanthrene-1-sulfonic acid
CID 159142763
3-aminopyrene-1,2,6-trisulfonic acid
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CID 172685149
CID 172685149
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CID 158712346
3-acetyloxypyrene-1-sulfonic acid
CID 121321398
CID 87599032
CID 87599032
2-iodopyrene-1-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of ethene;pyrene-1-sulfonic acid?
The IUPAC name of ethene;pyrene-1-sulfonic acid (CID 157123261) is ethene;pyrene-1-sulfonic acid.
What is the SMILES notation for ethene;pyrene-1-sulfonic acid?
The canonical SMILES for ethene;pyrene-1-sulfonic acid is C=C.O=S(=O)(O)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of ethene;pyrene-1-sulfonic acid?
The InChIKey is AIFLVHBHKAEYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O3S.C2H4/c17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-2/h1-9H,(H,17,18,19);1-2H2.
What are the key properties of ethene;pyrene-1-sulfonic acid?
ethene;pyrene-1-sulfonic acid has a molecular weight of 310.37 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;pyrene-1-sulfonic acid is sourced from PubChem (CID 157123261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).