trisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate

C19H11Na3O10S3 — CID 102031589

IUPACtrisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate
SMILESC=CCOc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.[Na+].[Na+].[Na+]
InChIInChI=1S/C19H14O10S3.3Na/c1-2-7-29-14-8-15(30(20,21)22)11-5-6-13-17(32(26,27)28)9-16(31(23,24)25)12-4-3-10(14)18(11)19(12)13;;;/h2-6,8-9H,1,7H2,(H,20,21,22)(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3
InChIKeyUADNFQNGMACQFN-UHFFFAOYSA-K
MW564.46 g/mol
LogP-7.13
Rot. Bonds6

About trisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate

trisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate (PubChem CID 102031589) has the molecular formula C19H11Na3O10S3 and a molecular weight of 564.46 g/mol. Its IUPAC name is trisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate.

Molecular Properties

Compound Nametrisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate
PubChem CID102031589
Molecular FormulaC19H11Na3O10S3
Molecular Weight564.46 g/mol
Exact Mass563.92
IUPAC Nametrisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate
SMILESC=CCOc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.[Na+].[Na+].[Na+]
InChIInChI=1S/C19H14O10S3.3Na/c1-2-7-29-14-8-15(30(20,21)22)11-5-6-13-17(32(26,27)28)9-16(31(23,24)25)12-4-3-10(14)18(11)19(12)13;;;/h2-6,8-9H,1,7H2,(H,20,21,22)(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3
InChIKeyUADNFQNGMACQFN-UHFFFAOYSA-K
XLogP-7.13
TPSA180.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.46
LogP ≤ 5-7.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate?
The IUPAC name of trisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate (CID 102031589) is trisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate.
What is the SMILES notation for trisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate?
The canonical SMILES for trisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate is C=CCOc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate?
The InChIKey is UADNFQNGMACQFN-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H14O10S3.3Na/c1-2-7-29-14-8-15(30(20,21)22)11-5-6-13-17(32(26,27)28)9-16(31(23,24)25)12-4-3-10(14)18(11)19(12)13;;;/h2-6,8-9H,1,7H2,(H,20,21,22)(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3.
What are the key properties of trisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate?
trisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate has a molecular weight of 564.46 g/mol, XLogP of -7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;8-prop-2-enoxypyrene-1,3,6-trisulfonate is sourced from PubChem (CID 102031589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).