disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate

C18H12Na2O6S2 — CID 139048064

IUPACdisodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2ccc(-c3ccc(S(=O)(=O)[O-])cc3)cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C18H14O6S2.2Na/c19-25(20,21)17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(12-8-16)26(22,23)24;;/h1-12H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
InChIKeyFUCGVWKKSXHKSV-UHFFFAOYSA-L
MW434.40 g/mol
LogP-3.16
Rot. Bonds4

About disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate

disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate (PubChem CID 139048064) has the molecular formula C18H12Na2O6S2 and a molecular weight of 434.40 g/mol. Its IUPAC name is disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
PubChem CID139048064
Molecular FormulaC18H12Na2O6S2
Molecular Weight434.40 g/mol
Exact Mass433.99
IUPAC Namedisodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2ccc(-c3ccc(S(=O)(=O)[O-])cc3)cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C18H14O6S2.2Na/c19-25(20,21)17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(12-8-16)26(22,23)24;;/h1-12H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
InChIKeyFUCGVWKKSXHKSV-UHFFFAOYSA-L
XLogP-3.16
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 5-3.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate?
The IUPAC name of disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate (CID 139048064) is disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate.
What is the SMILES notation for disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate?
The canonical SMILES for disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(-c2ccc(-c3ccc(S(=O)(=O)[O-])cc3)cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate?
The InChIKey is FUCGVWKKSXHKSV-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14O6S2.2Na/c19-25(20,21)17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(12-8-16)26(22,23)24;;/h1-12H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2.
What are the key properties of disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate?
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate has a molecular weight of 434.40 g/mol, XLogP of -3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate is sourced from PubChem (CID 139048064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).