sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid

C32H19NaO6S2 — CID 174624723

IUPACsodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid
SMILESO=S(=O)(O)c1ccc2ccc3cccc4ccc1c2c34.O=S(=O)([O-])c1ccc2ccc3cccc4ccc1c2c34.[Na+]
InChIInChI=1S/2C16H10O3S.Na/c2*17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;/h2*1-9H,(H,17,18,19);/q;;+1/p-1
InChIKeyBLXSIMYHHJLWTL-UHFFFAOYSA-M
MW586.62 g/mol
LogP4.32
Rot. Bonds2

About sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid

sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid (PubChem CID 174624723) has the molecular formula C32H19NaO6S2 and a molecular weight of 586.62 g/mol. Its IUPAC name is sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid.

Molecular Properties

Compound Namesodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid
PubChem CID174624723
Molecular FormulaC32H19NaO6S2
Molecular Weight586.62 g/mol
Exact Mass586.05
IUPAC Namesodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid
SMILESO=S(=O)(O)c1ccc2ccc3cccc4ccc1c2c34.O=S(=O)([O-])c1ccc2ccc3cccc4ccc1c2c34.[Na+]
InChIInChI=1S/2C16H10O3S.Na/c2*17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;/h2*1-9H,(H,17,18,19);/q;;+1/p-1
InChIKeyBLXSIMYHHJLWTL-UHFFFAOYSA-M
XLogP4.32
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethene;pyrene-1-sulfonic acid
CID 157123261
5-sulfonaphthalene-1-sulfonate
CID 3517121
8-hydroxypyrene-1-sulfonic acid
CID 87461805
disodium;hydride;perylene-3,10-disulfonic acid
CID 173363289
potassium 3-hydroxypyrene-1-sulfonate
CID 160675627
disodium;anthracene-1,5-disulfonate
CID 87786614
pyrene-1-sulfonic acid;1,2,3,4-tetrahydrochrysene
CID 174280947
disodium;naphthalene-1,6-disulfonate
CID 45358177
sodium 8-hydroxynaphthalene-1-sulfonate
CID 23672328
bis(diphenyliodanium);pyrene-1-sulfonate;4-(trifluoromethyl)benzenesulfonate
CID 161109539
diphenyl-(3-phenylthiophen-2-yl)sulfanium;pyrene-1-sulfonate
CID 87901254
sodium;hydride;naphthalene-1,7-disulfonic acid
CID 173344395

Frequently Asked Questions

What is the IUPAC name of sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid?
The IUPAC name of sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid (CID 174624723) is sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid.
What is the SMILES notation for sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid?
The canonical SMILES for sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid is O=S(=O)(O)c1ccc2ccc3cccc4ccc1c2c34.O=S(=O)([O-])c1ccc2ccc3cccc4ccc1c2c34.[Na+].
What is the InChIKey of sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid?
The InChIKey is BLXSIMYHHJLWTL-UHFFFAOYSA-M. The full InChI is InChI=1S/2C16H10O3S.Na/c2*17-20(18,19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;/h2*1-9H,(H,17,18,19);/q;;+1/p-1.
What are the key properties of sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid?
sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid has a molecular weight of 586.62 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;pyrene-1-sulfonate;pyrene-1-sulfonic acid is sourced from PubChem (CID 174624723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).