perylene-3,4,9,10-tetrasulfonic acid

C20H12O12S4 — CID 101082081

IUPACperylene-3,4,9,10-tetrasulfonic acid
SMILESO=S(=O)(O)c1ccc2c3ccc(S(=O)(=O)O)c4c(S(=O)(=O)O)ccc(c5ccc(S(=O)(=O)O)c1c25)c43
InChIInChI=1S/C20H12O12S4/c21-33(22,23)13-5-1-9-10-2-6-15(35(27,28)29)20-16(36(30,31)32)8-4-12(18(10)20)11-3-7-14(34(24,25)26)19(13)17(9)11/h1-8H,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyZRMDIFQNSGVNJT-UHFFFAOYSA-N
MW572.57 g/mol
LogP2.72
Rot. Bonds4

About perylene-3,4,9,10-tetrasulfonic acid

perylene-3,4,9,10-tetrasulfonic acid (PubChem CID 101082081) has the molecular formula C20H12O12S4 and a molecular weight of 572.57 g/mol. Its IUPAC name is perylene-3,4,9,10-tetrasulfonic acid.

Molecular Properties

Compound Nameperylene-3,4,9,10-tetrasulfonic acid
PubChem CID101082081
Molecular FormulaC20H12O12S4
Molecular Weight572.57 g/mol
Exact Mass571.92
IUPAC Nameperylene-3,4,9,10-tetrasulfonic acid
SMILESO=S(=O)(O)c1ccc2c3ccc(S(=O)(=O)O)c4c(S(=O)(=O)O)ccc(c5ccc(S(=O)(=O)O)c1c25)c43
InChIInChI=1S/C20H12O12S4/c21-33(22,23)13-5-1-9-10-2-6-15(35(27,28)29)20-16(36(30,31)32)8-4-12(18(10)20)11-3-7-14(34(24,25)26)19(13)17(9)11/h1-8H,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyZRMDIFQNSGVNJT-UHFFFAOYSA-N
XLogP2.72
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.57
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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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CID 54551702
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3-amino-6,8-bis(sulfanyl)pyrene-1-sulfonic acid
CID 10172408
ethene;pyrene-1-sulfonic acid
CID 157123261
4-(4-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 15258357
sodium 4-aminonaphthalene-1,5-disulfonic acid
CID 126465863
3-aminopyrene-1,2,6-trisulfonic acid
CID 174778562
6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid
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5,8-diamino-4-hydroxynaphthalene-1-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of perylene-3,4,9,10-tetrasulfonic acid?
The IUPAC name of perylene-3,4,9,10-tetrasulfonic acid (CID 101082081) is perylene-3,4,9,10-tetrasulfonic acid.
What is the SMILES notation for perylene-3,4,9,10-tetrasulfonic acid?
The canonical SMILES for perylene-3,4,9,10-tetrasulfonic acid is O=S(=O)(O)c1ccc2c3ccc(S(=O)(=O)O)c4c(S(=O)(=O)O)ccc(c5ccc(S(=O)(=O)O)c1c25)c43.
What is the InChIKey of perylene-3,4,9,10-tetrasulfonic acid?
The InChIKey is ZRMDIFQNSGVNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O12S4/c21-33(22,23)13-5-1-9-10-2-6-15(35(27,28)29)20-16(36(30,31)32)8-4-12(18(10)20)11-3-7-14(34(24,25)26)19(13)17(9)11/h1-8H,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32).
What are the key properties of perylene-3,4,9,10-tetrasulfonic acid?
perylene-3,4,9,10-tetrasulfonic acid has a molecular weight of 572.57 g/mol, XLogP of 2.72, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for perylene-3,4,9,10-tetrasulfonic acid is sourced from PubChem (CID 101082081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).