pyrene-4,5,9,10-tetrasulfonic acid

C16H10O12S4 — CID 164519440

IUPACpyrene-4,5,9,10-tetrasulfonic acid
SMILESO=S(=O)(O)c1c(S(=O)(=O)O)c2cccc3c(S(=O)(=O)O)c(S(=O)(=O)O)c4cccc1c4c23
InChIInChI=1S/C16H10O12S4/c17-29(18,19)13-7-3-1-4-8-11(7)12-9(15(13)31(23,24)25)5-2-6-10(12)16(32(26,27)28)14(8)30(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyKJMHBUQINCKOAV-UHFFFAOYSA-N
MW522.51 g/mol
LogP1.57
Rot. Bonds4

About pyrene-4,5,9,10-tetrasulfonic acid

pyrene-4,5,9,10-tetrasulfonic acid (PubChem CID 164519440) has the molecular formula C16H10O12S4 and a molecular weight of 522.51 g/mol. Its IUPAC name is pyrene-4,5,9,10-tetrasulfonic acid.

Molecular Properties

Compound Namepyrene-4,5,9,10-tetrasulfonic acid
PubChem CID164519440
Molecular FormulaC16H10O12S4
Molecular Weight522.51 g/mol
Exact Mass521.91
IUPAC Namepyrene-4,5,9,10-tetrasulfonic acid
SMILESO=S(=O)(O)c1c(S(=O)(=O)O)c2cccc3c(S(=O)(=O)O)c(S(=O)(=O)O)c4cccc1c4c23
InChIInChI=1S/C16H10O12S4/c17-29(18,19)13-7-3-1-4-8-11(7)12-9(15(13)31(23,24)25)5-2-6-10(12)16(32(26,27)28)14(8)30(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyKJMHBUQINCKOAV-UHFFFAOYSA-N
XLogP1.57
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 pyrene-4,5,9,10-tetrasulfonic acid?
The IUPAC name of pyrene-4,5,9,10-tetrasulfonic acid (CID 164519440) is pyrene-4,5,9,10-tetrasulfonic acid.
What is the SMILES notation for pyrene-4,5,9,10-tetrasulfonic acid?
The canonical SMILES for pyrene-4,5,9,10-tetrasulfonic acid is O=S(=O)(O)c1c(S(=O)(=O)O)c2cccc3c(S(=O)(=O)O)c(S(=O)(=O)O)c4cccc1c4c23.
What is the InChIKey of pyrene-4,5,9,10-tetrasulfonic acid?
The InChIKey is KJMHBUQINCKOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O12S4/c17-29(18,19)13-7-3-1-4-8-11(7)12-9(15(13)31(23,24)25)5-2-6-10(12)16(32(26,27)28)14(8)30(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28).
What are the key properties of pyrene-4,5,9,10-tetrasulfonic acid?
pyrene-4,5,9,10-tetrasulfonic acid has a molecular weight of 522.51 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrene-4,5,9,10-tetrasulfonic acid is sourced from PubChem (CID 164519440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).