6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid

C20H14O8S2 — CID 11775186

IUPAC6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
SMILESC=C(C)C(=O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34
InChIInChI=1S/C20H14O8S2/c1-9(2)20(22)14-7-15(21)11-4-6-13-17(30(26,27)28)8-16(29(23,24)25)12-5-3-10(14)18(11)19(12)13/h3-8,21H,1H2,2H3,(H,23,24,25)(H,26,27,28)
InChIKeyHZWYPBOCYSQTFI-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.54
Rot. Bonds4

About 6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid

6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid (PubChem CID 11775186) has the molecular formula C20H14O8S2 and a molecular weight of 446.46 g/mol. Its IUPAC name is 6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid.

Molecular Properties

Compound Name6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
PubChem CID11775186
Molecular FormulaC20H14O8S2
Molecular Weight446.46 g/mol
Exact Mass446.01
IUPAC Name6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
SMILESC=C(C)C(=O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34
InChIInChI=1S/C20H14O8S2/c1-9(2)20(22)14-7-15(21)11-4-6-13-17(30(26,27)28)8-16(29(23,24)25)12-5-3-10(14)18(11)19(12)13/h3-8,21H,1H2,2H3,(H,23,24,25)(H,26,27,28)
InChIKeyHZWYPBOCYSQTFI-UHFFFAOYSA-N
XLogP3.54
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid?
The IUPAC name of 6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid (CID 11775186) is 6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid.
What is the SMILES notation for 6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid?
The canonical SMILES for 6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid is C=C(C)C(=O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.
What is the InChIKey of 6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid?
The InChIKey is HZWYPBOCYSQTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O8S2/c1-9(2)20(22)14-7-15(21)11-4-6-13-17(30(26,27)28)8-16(29(23,24)25)12-5-3-10(14)18(11)19(12)13/h3-8,21H,1H2,2H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid?
6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid has a molecular weight of 446.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid is sourced from PubChem (CID 11775186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).