potassium 3-hydroxypyrene-1-sulfonate

C16H9KO4S — CID 160675627

IUPACpotassium 3-hydroxypyrene-1-sulfonate
SMILESO=S(=O)([O-])c1cc(O)c2ccc3cccc4ccc1c2c34.[K+]
InChIInChI=1S/C16H10O4S.K/c17-13-8-14(21(18,19)20)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10;/h1-8,17H,(H,18,19,20);/q;+1/p-1
InChIKeyRNMKDPOWKXQCGI-UHFFFAOYSA-M
MW336.41 g/mol
LogP0.20
Rot. Bonds1

About potassium 3-hydroxypyrene-1-sulfonate

potassium 3-hydroxypyrene-1-sulfonate (PubChem CID 160675627) has the molecular formula C16H9KO4S and a molecular weight of 336.41 g/mol. Its IUPAC name is potassium 3-hydroxypyrene-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-hydroxypyrene-1-sulfonate
PubChem CID160675627
Molecular FormulaC16H9KO4S
Molecular Weight336.41 g/mol
Exact Mass335.99
IUPAC Namepotassium 3-hydroxypyrene-1-sulfonate
SMILESO=S(=O)([O-])c1cc(O)c2ccc3cccc4ccc1c2c34.[K+]
InChIInChI=1S/C16H10O4S.K/c17-13-8-14(21(18,19)20)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10;/h1-8,17H,(H,18,19,20);/q;+1/p-1
InChIKeyRNMKDPOWKXQCGI-UHFFFAOYSA-M
XLogP0.20
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

CID 159293484
CID 159293484
sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid
CID 174624723
sodium 8-hydroxynaphthalene-1-sulfonate
CID 23672328
CID 86743193
CID 86743193
CID 87275188
CID 87275188
potassium 4-amino-5-hydroxy-3-sulfonaphthalene-1-sulfonate
CID 5338245
ethene;pyrene-1-sulfonic acid
CID 157123261
3-hydroxy-4-[(1-hydroxynaphthalen-2-yl)diazenyl]naphthalene-1-sulfonate
CID 5101510
tetrasodium;8-oxidopyrene-1,3,6-trisulfonate
CID 102350369
anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene
CID 139120228
trisodium;ethane-1,2-diamine;pyrene-1,2,3-trisulfonate
CID 162215488
potassium 7-ethylnaphthalene-1-sulfonate
CID 101317098

Frequently Asked Questions

What is the IUPAC name of potassium 3-hydroxypyrene-1-sulfonate?
The IUPAC name of potassium 3-hydroxypyrene-1-sulfonate (CID 160675627) is potassium 3-hydroxypyrene-1-sulfonate.
What is the SMILES notation for potassium 3-hydroxypyrene-1-sulfonate?
The canonical SMILES for potassium 3-hydroxypyrene-1-sulfonate is O=S(=O)([O-])c1cc(O)c2ccc3cccc4ccc1c2c34.[K+].
What is the InChIKey of potassium 3-hydroxypyrene-1-sulfonate?
The InChIKey is RNMKDPOWKXQCGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H10O4S.K/c17-13-8-14(21(18,19)20)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10;/h1-8,17H,(H,18,19,20);/q;+1/p-1.
What are the key properties of potassium 3-hydroxypyrene-1-sulfonate?
potassium 3-hydroxypyrene-1-sulfonate has a molecular weight of 336.41 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-hydroxypyrene-1-sulfonate is sourced from PubChem (CID 160675627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).