trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate

C22H17Na3O11S3 — CID 21133512

IUPACtrisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate
SMILESCCC(=O)CCCOc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(SOO[O-])c4ccc1c2c43.[Na+].[Na+].[Na+]
InChIInChI=1S/C22H20O11S3.3Na/c1-2-12(23)4-3-9-31-17-10-19(35(25,26)27)15-7-8-16-20(36(28,29)30)11-18(34-33-32-24)14-6-5-13(17)21(15)22(14)16;;;/h5-8,10-11,24H,2-4,9H2,1H3,(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3
InChIKeyMADXBGZIWIICCT-UHFFFAOYSA-K
MW622.54 g/mol
LogP-6.23
Rot. Bonds11

About trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate

trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate (PubChem CID 21133512) has the molecular formula C22H17Na3O11S3 and a molecular weight of 622.54 g/mol. Its IUPAC name is trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate.

Molecular Properties

Compound Nametrisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate
PubChem CID21133512
Molecular FormulaC22H17Na3O11S3
Molecular Weight622.54 g/mol
Exact Mass621.96
IUPAC Nametrisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate
SMILESCCC(=O)CCCOc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(SOO[O-])c4ccc1c2c43.[Na+].[Na+].[Na+]
InChIInChI=1S/C22H20O11S3.3Na/c1-2-12(23)4-3-9-31-17-10-19(35(25,26)27)15-7-8-16-20(36(28,29)30)11-18(34-33-32-24)14-6-5-13(17)21(15)22(14)16;;;/h5-8,10-11,24H,2-4,9H2,1H3,(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3
InChIKeyMADXBGZIWIICCT-UHFFFAOYSA-K
XLogP-6.23
TPSA182.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.54
LogP ≤ 5-6.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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

8-hexadecoxypyrene-1,3,6-trisulfonate
CID 4520051
3,6-dimethyl-8-[6-(methylamino)-6-oxohexoxy]pyrene-1-sulfonate
CID 58234194
8-amino-6-[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-3-oxidoperoxysulfanylpyrene-1-sulfonate
CID 59856374
trisodium;hydride;8-tetradecoxypyrene-1,3,6-trisulfonic acid
CID 173013325
8-octadec-9-enoyloxypyrene-1,3,6-trisulfonate
CID 5147925
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
3-[2-[8-sulfo-3,6-bis(trioxidanylsulfanyl)pyren-1-yl]oxyethoxyamino]cyclopentane-1-carboxylic acid
CID 59660499
8-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,6-dimethylpyrene-1-sulfonate
CID 58234187
6-(2,4-dibromophenoxy)hexan-3-one
CID 106802046
disodium;5-[4-[1-(ethylamino)ethenoxy]-3-oxidoperoxysulfanylphenyl]-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonate
CID 23514905
8-propanoyloxypyrene-1,3,6-trisulfonic acid
CID 102160903
CID 131866208
CID 131866208

Frequently Asked Questions

What is the IUPAC name of trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate?
The IUPAC name of trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate (CID 21133512) is trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate.
What is the SMILES notation for trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate?
The canonical SMILES for trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate is CCC(=O)CCCOc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(SOO[O-])c4ccc1c2c43.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate?
The InChIKey is MADXBGZIWIICCT-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H20O11S3.3Na/c1-2-12(23)4-3-9-31-17-10-19(35(25,26)27)15-7-8-16-20(36(28,29)30)11-18(34-33-32-24)14-6-5-13(17)21(15)22(14)16;;;/h5-8,10-11,24H,2-4,9H2,1H3,(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3.
What are the key properties of trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate?
trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate has a molecular weight of 622.54 g/mol, XLogP of -6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-oxidoperoxysulfanyl-6-(4-oxohexoxy)pyrene-1,8-disulfonate is sourced from PubChem (CID 21133512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).