disodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate

C26H34Na2O8S2 — CID 155560293

IUPACdisodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate
SMILESCC/C(=C(/CC)c1ccc(OCCCCS(=O)(=O)[O-])cc1)c1ccc(OCCCCS(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C26H36O8S2.2Na/c1-3-25(21-9-13-23(14-10-21)33-17-5-7-19-35(27,28)29)26(4-2)22-11-15-24(16-12-22)34-18-6-8-20-36(30,31)32;;/h9-16H,3-8,17-20H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/b26-25+;;
InChIKeyIKRJJCHLLLQWAL-LHPVOXLHSA-L
MW584.66 g/mol
LogP-1.17
Rot. Bonds16

About disodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate

disodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate (PubChem CID 155560293) has the molecular formula C26H34Na2O8S2 and a molecular weight of 584.66 g/mol. Its IUPAC name is disodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate.

Molecular Properties

Compound Namedisodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate
PubChem CID155560293
Molecular FormulaC26H34Na2O8S2
Molecular Weight584.66 g/mol
Exact Mass584.15
IUPAC Namedisodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate
SMILESCC/C(=C(/CC)c1ccc(OCCCCS(=O)(=O)[O-])cc1)c1ccc(OCCCCS(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C26H36O8S2.2Na/c1-3-25(21-9-13-23(14-10-21)33-17-5-7-19-35(27,28)29)26(4-2)22-11-15-24(16-12-22)34-18-6-8-20-36(30,31)32;;/h9-16H,3-8,17-20H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/b26-25+;;
InChIKeyIKRJJCHLLLQWAL-LHPVOXLHSA-L
XLogP-1.17
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 5-1.17
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;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate?
The IUPAC name of disodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate (CID 155560293) is disodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate.
What is the SMILES notation for disodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate?
The canonical SMILES for disodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate is CC/C(=C(/CC)c1ccc(OCCCCS(=O)(=O)[O-])cc1)c1ccc(OCCCCS(=O)(=O)[O-])cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate?
The InChIKey is IKRJJCHLLLQWAL-LHPVOXLHSA-L. The full InChI is InChI=1S/C26H36O8S2.2Na/c1-3-25(21-9-13-23(14-10-21)33-17-5-7-19-35(27,28)29)26(4-2)22-11-15-24(16-12-22)34-18-6-8-20-36(30,31)32;;/h9-16H,3-8,17-20H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2/b26-25+;;.
What are the key properties of disodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate?
disodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate has a molecular weight of 584.66 g/mol, XLogP of -1.17, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[4-[(E)-4-[4-(4-sulfonatobutoxy)phenyl]hex-3-en-3-yl]phenoxy]butane-1-sulfonate is sourced from PubChem (CID 155560293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).