6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate

C21H15O6S- — CID 167712648

IUPAC6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate
SMILESC=C(C)C(=O)Oc1cc(O)c2ccc3c(C)cc(S(=O)(=O)[O-])c4ccc1c2c34
InChIInChI=1S/C21H16O6S/c1-10(2)21(23)27-17-9-16(22)13-5-4-12-11(3)8-18(28(24,25)26)15-7-6-14(17)20(13)19(12)15/h4-9,22H,1H2,2-3H3,(H,24,25,26)/p-1
InChIKeyKCDMNPZSMMGMSZ-UHFFFAOYSA-M
MW395.41 g/mol
LogP3.98
Rot. Bonds3

About 6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate

6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate (PubChem CID 167712648) has the molecular formula C21H15O6S- and a molecular weight of 395.41 g/mol. Its IUPAC name is 6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate.

Molecular Properties

Compound Name6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate
PubChem CID167712648
Molecular FormulaC21H15O6S-
Molecular Weight395.41 g/mol
Exact Mass395.06
IUPAC Name6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate
SMILESC=C(C)C(=O)Oc1cc(O)c2ccc3c(C)cc(S(=O)(=O)[O-])c4ccc1c2c34
InChIInChI=1S/C21H16O6S/c1-10(2)21(23)27-17-9-16(22)13-5-4-12-11(3)8-18(28(24,25)26)15-7-6-14(17)20(13)19(12)15/h4-9,22H,1H2,2-3H3,(H,24,25,26)/p-1
InChIKeyKCDMNPZSMMGMSZ-UHFFFAOYSA-M
XLogP3.98
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate?
The IUPAC name of 6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate (CID 167712648) is 6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate.
What is the SMILES notation for 6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate?
The canonical SMILES for 6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate is C=C(C)C(=O)Oc1cc(O)c2ccc3c(C)cc(S(=O)(=O)[O-])c4ccc1c2c34.
What is the InChIKey of 6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate?
The InChIKey is KCDMNPZSMMGMSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16O6S/c1-10(2)21(23)27-17-9-16(22)13-5-4-12-11(3)8-18(28(24,25)26)15-7-6-14(17)20(13)19(12)15/h4-9,22H,1H2,2-3H3,(H,24,25,26)/p-1.
What are the key properties of 6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate?
6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate has a molecular weight of 395.41 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-methyl-8-(2-methylprop-2-enoyloxy)pyrene-1-sulfonate is sourced from PubChem (CID 167712648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).