disodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate

C32H30Na2O8S2 — CID 76524562

IUPACdisodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOc1ccc(C(=C(c2ccccc2)c2ccc(OCCCS(=O)(=O)[O-])cc2)c2ccccc2)cc1.[Na+].[Na+]
InChIInChI=1S/C32H32O8S2.2Na/c33-41(34,35)23-7-21-39-29-17-13-27(14-18-29)31(25-9-3-1-4-10-25)32(26-11-5-2-6-12-26)28-15-19-30(20-16-28)40-22-8-24-42(36,37)38;;/h1-6,9-20H,7-8,21-24H2,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
InChIKeyZIQVFZHFAUZKPD-UHFFFAOYSA-L
MW652.70 g/mol
LogP-0.67
Rot. Bonds14

About disodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate

disodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate (PubChem CID 76524562) has the molecular formula C32H30Na2O8S2 and a molecular weight of 652.70 g/mol. Its IUPAC name is disodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate.

Molecular Properties

Compound Namedisodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate
PubChem CID76524562
Molecular FormulaC32H30Na2O8S2
Molecular Weight652.70 g/mol
Exact Mass652.12
IUPAC Namedisodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOc1ccc(C(=C(c2ccccc2)c2ccc(OCCCS(=O)(=O)[O-])cc2)c2ccccc2)cc1.[Na+].[Na+]
InChIInChI=1S/C32H32O8S2.2Na/c33-41(34,35)23-7-21-39-29-17-13-27(14-18-29)31(25-9-3-1-4-10-25)32(26-11-5-2-6-12-26)28-15-19-30(20-16-28)40-22-8-24-42(36,37)38;;/h1-6,9-20H,7-8,21-24H2,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
InChIKeyZIQVFZHFAUZKPD-UHFFFAOYSA-L
XLogP-0.67
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.70
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate?
The IUPAC name of disodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate (CID 76524562) is disodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate.
What is the SMILES notation for disodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate?
The canonical SMILES for disodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate is O=S(=O)([O-])CCCOc1ccc(C(=C(c2ccccc2)c2ccc(OCCCS(=O)(=O)[O-])cc2)c2ccccc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate?
The InChIKey is ZIQVFZHFAUZKPD-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H32O8S2.2Na/c33-41(34,35)23-7-21-39-29-17-13-27(14-18-29)31(25-9-3-1-4-10-25)32(26-11-5-2-6-12-26)28-15-19-30(20-16-28)40-22-8-24-42(36,37)38;;/h1-6,9-20H,7-8,21-24H2,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2.
What are the key properties of disodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate?
disodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate has a molecular weight of 652.70 g/mol, XLogP of -0.67, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[4-[1,2-diphenyl-2-[4-(3-sulfonatopropoxy)phenyl]ethenyl]phenoxy]propane-1-sulfonate is sourced from PubChem (CID 76524562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).