8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid

C32H18O19S6 — CID 91602020

IUPAC8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid
SMILESO=S(=O)(O)c1cc(OS(=O)(=O)c2cc(O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c5ccc2c3c45)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34
InChIInChI=1S/C32H18O19S6/c33-21-9-28(20-8-7-18-26(55(43,44)45)11-24(53(37,38)39)16-3-1-13(21)29(20)31(16)18)57(49,50)51-22-10-23(52(34,35)36)15-5-6-19-27(56(46,47)48)12-25(54(40,41)42)17-4-2-14(22)30(15)32(17)19/h1-12,33H,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKeyFKNDQDHNTZXXOM-UHFFFAOYSA-N
MW898.88 g/mol
LogP4.19
Rot. Bonds8

About 8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid

8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid (PubChem CID 91602020) has the molecular formula C32H18O19S6 and a molecular weight of 898.88 g/mol. Its IUPAC name is 8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid
PubChem CID91602020
Molecular FormulaC32H18O19S6
Molecular Weight898.88 g/mol
Exact Mass897.88
IUPAC Name8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid
SMILESO=S(=O)(O)c1cc(OS(=O)(=O)c2cc(O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c5ccc2c3c45)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34
InChIInChI=1S/C32H18O19S6/c33-21-9-28(20-8-7-18-26(55(43,44)45)11-24(53(37,38)39)16-3-1-13(21)29(20)31(16)18)57(49,50)51-22-10-23(52(34,35)36)15-5-6-19-27(56(46,47)48)12-25(54(40,41)42)17-4-2-14(22)30(15)32(17)19/h1-12,33H,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKeyFKNDQDHNTZXXOM-UHFFFAOYSA-N
XLogP4.19
TPSA335.45 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.88
LogP ≤ 54.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid?
The IUPAC name of 8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid (CID 91602020) is 8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid is O=S(=O)(O)c1cc(OS(=O)(=O)c2cc(O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c5ccc2c3c45)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34.
What is the InChIKey of 8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid?
The InChIKey is FKNDQDHNTZXXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18O19S6/c33-21-9-28(20-8-7-18-26(55(43,44)45)11-24(53(37,38)39)16-3-1-13(21)29(20)31(16)18)57(49,50)51-22-10-23(52(34,35)36)15-5-6-19-27(56(46,47)48)12-25(54(40,41)42)17-4-2-14(22)30(15)32(17)19/h1-12,33H,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48).
What are the key properties of 8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid?
8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid has a molecular weight of 898.88 g/mol, XLogP of 4.19, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxy-6,8-disulfopyren-1-yl)sulfonyloxypyrene-1,3,6-trisulfonic acid is sourced from PubChem (CID 91602020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).