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

C24H30Na2O8S2 — CID 155537176

IUPACdisodium;3-[4-[(E)-4-[4-(3-sulfonatopropoxy)phenyl]hex-3-en-3-yl]phenoxy]propane-1-sulfonate
SMILESCC/C(=C(/CC)c1ccc(OCCCS(=O)(=O)[O-])cc1)c1ccc(OCCCS(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C24H32O8S2.2Na/c1-3-23(19-7-11-21(12-8-19)31-15-5-17-33(25,26)27)24(4-2)20-9-13-22(14-10-20)32-16-6-18-34(28,29)30;;/h7-14H,3-6,15-18H2,1-2H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/b24-23+;;
InChIKeyNEUSTRMFECOFSI-KPOOZVEVSA-L
MW556.61 g/mol
LogP-1.95
Rot. Bonds14

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

disodium;3-[4-[(E)-4-[4-(3-sulfonatopropoxy)phenyl]hex-3-en-3-yl]phenoxy]propane-1-sulfonate (PubChem CID 155537176) has the molecular formula C24H30Na2O8S2 and a molecular weight of 556.61 g/mol. Its IUPAC name is disodium;3-[4-[(E)-4-[4-(3-sulfonatopropoxy)phenyl]hex-3-en-3-yl]phenoxy]propane-1-sulfonate.

Molecular Properties

Compound Namedisodium;3-[4-[(E)-4-[4-(3-sulfonatopropoxy)phenyl]hex-3-en-3-yl]phenoxy]propane-1-sulfonate
PubChem CID155537176
Molecular FormulaC24H30Na2O8S2
Molecular Weight556.61 g/mol
Exact Mass556.12
IUPAC Namedisodium;3-[4-[(E)-4-[4-(3-sulfonatopropoxy)phenyl]hex-3-en-3-yl]phenoxy]propane-1-sulfonate
SMILESCC/C(=C(/CC)c1ccc(OCCCS(=O)(=O)[O-])cc1)c1ccc(OCCCS(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C24H32O8S2.2Na/c1-3-23(19-7-11-21(12-8-19)31-15-5-17-33(25,26)27)24(4-2)20-9-13-22(14-10-20)32-16-6-18-34(28,29)30;;/h7-14H,3-6,15-18H2,1-2H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/b24-23+;;
InChIKeyNEUSTRMFECOFSI-KPOOZVEVSA-L
XLogP-1.95
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 5-1.95
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-[(E)-4-[4-(3-sulfonatopropoxy)phenyl]hex-3-en-3-yl]phenoxy]propane-1-sulfonate?
The IUPAC name of disodium;3-[4-[(E)-4-[4-(3-sulfonatopropoxy)phenyl]hex-3-en-3-yl]phenoxy]propane-1-sulfonate (CID 155537176) is disodium;3-[4-[(E)-4-[4-(3-sulfonatopropoxy)phenyl]hex-3-en-3-yl]phenoxy]propane-1-sulfonate.
What is the SMILES notation for disodium;3-[4-[(E)-4-[4-(3-sulfonatopropoxy)phenyl]hex-3-en-3-yl]phenoxy]propane-1-sulfonate?
The canonical SMILES for disodium;3-[4-[(E)-4-[4-(3-sulfonatopropoxy)phenyl]hex-3-en-3-yl]phenoxy]propane-1-sulfonate is CC/C(=C(/CC)c1ccc(OCCCS(=O)(=O)[O-])cc1)c1ccc(OCCCS(=O)(=O)[O-])cc1.[Na+].[Na+].
What is the InChIKey of disodium;3-[4-[(E)-4-[4-(3-sulfonatopropoxy)phenyl]hex-3-en-3-yl]phenoxy]propane-1-sulfonate?
The InChIKey is NEUSTRMFECOFSI-KPOOZVEVSA-L. The full InChI is InChI=1S/C24H32O8S2.2Na/c1-3-23(19-7-11-21(12-8-19)31-15-5-17-33(25,26)27)24(4-2)20-9-13-22(14-10-20)32-16-6-18-34(28,29)30;;/h7-14H,3-6,15-18H2,1-2H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/b24-23+;;.
What are the key properties of disodium;3-[4-[(E)-4-[4-(3-sulfonatopropoxy)phenyl]hex-3-en-3-yl]phenoxy]propane-1-sulfonate?
disodium;3-[4-[(E)-4-[4-(3-sulfonatopropoxy)phenyl]hex-3-en-3-yl]phenoxy]propane-1-sulfonate has a molecular weight of 556.61 g/mol, XLogP of -1.95, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[4-[(E)-4-[4-(3-sulfonatopropoxy)phenyl]hex-3-en-3-yl]phenoxy]propane-1-sulfonate is sourced from PubChem (CID 155537176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).