sodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate

C23H15NaO4S — CID 23677951

IUPACsodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Oc2ccc3c4c(cccc24)Cc2ccccc2-3)cc1.[Na+]
InChIInChI=1S/C23H16O4S.Na/c24-28(25,26)18-10-8-17(9-11-18)27-22-13-12-20-19-6-2-1-4-15(19)14-16-5-3-7-21(22)23(16)20;/h1-13H,14H2,(H,24,25,26);/q;+1/p-1
InChIKeyHHSQDAVYSVPYRY-UHFFFAOYSA-M
MW410.43 g/mol
LogP2.11
Rot. Bonds3

About sodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate

sodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate (PubChem CID 23677951) has the molecular formula C23H15NaO4S and a molecular weight of 410.43 g/mol. Its IUPAC name is sodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate
PubChem CID23677951
Molecular FormulaC23H15NaO4S
Molecular Weight410.43 g/mol
Exact Mass410.06
IUPAC Namesodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Oc2ccc3c4c(cccc24)Cc2ccccc2-3)cc1.[Na+]
InChIInChI=1S/C23H16O4S.Na/c24-28(25,26)18-10-8-17(9-11-18)27-22-13-12-20-19-6-2-1-4-15(19)14-16-5-3-7-21(22)23(16)20;/h1-13H,14H2,(H,24,25,26);/q;+1/p-1
InChIKeyHHSQDAVYSVPYRY-UHFFFAOYSA-M
XLogP2.11
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate?
The IUPAC name of sodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate (CID 23677951) is sodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate.
What is the SMILES notation for sodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate?
The canonical SMILES for sodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate is O=S(=O)([O-])c1ccc(Oc2ccc3c4c(cccc24)Cc2ccccc2-3)cc1.[Na+].
What is the InChIKey of sodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate?
The InChIKey is HHSQDAVYSVPYRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H16O4S.Na/c24-28(25,26)18-10-8-17(9-11-18)27-22-13-12-20-19-6-2-1-4-15(19)14-16-5-3-7-21(22)23(16)20;/h1-13H,14H2,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate?
sodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate has a molecular weight of 410.43 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(7H-benzo[a]phenalen-3-yloxy)benzenesulfonate is sourced from PubChem (CID 23677951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).