disodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate

C14H18Br2Na2O8S2 — CID 102054536

IUPACdisodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate
SMILESO=S(=O)([O-])CCCCOc1cc(Br)c(OCCCCS(=O)(=O)[O-])cc1Br.[Na+].[Na+]
InChIInChI=1S/C14H20Br2O8S2.2Na/c15-11-10-14(24-6-2-4-8-26(20,21)22)12(16)9-13(11)23-5-1-3-7-25(17,18)19;;/h9-10H,1-8H2,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyVEKQOPLAKYXMHK-UHFFFAOYSA-L
MW584.21 g/mol
LogP-3.37
Rot. Bonds12

About disodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate

disodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate (PubChem CID 102054536) has the molecular formula C14H18Br2Na2O8S2 and a molecular weight of 584.21 g/mol. Its IUPAC name is disodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate.

Molecular Properties

Compound Namedisodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate
PubChem CID102054536
Molecular FormulaC14H18Br2Na2O8S2
Molecular Weight584.21 g/mol
Exact Mass581.86
IUPAC Namedisodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate
SMILESO=S(=O)([O-])CCCCOc1cc(Br)c(OCCCCS(=O)(=O)[O-])cc1Br.[Na+].[Na+]
InChIInChI=1S/C14H20Br2O8S2.2Na/c15-11-10-14(24-6-2-4-8-26(20,21)22)12(16)9-13(11)23-5-1-3-7-25(17,18)19;;/h9-10H,1-8H2,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKeyVEKQOPLAKYXMHK-UHFFFAOYSA-L
XLogP-3.37
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.21
LogP ≤ 5-3.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate?
The IUPAC name of disodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate (CID 102054536) is disodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate.
What is the SMILES notation for disodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate?
The canonical SMILES for disodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate is O=S(=O)([O-])CCCCOc1cc(Br)c(OCCCCS(=O)(=O)[O-])cc1Br.[Na+].[Na+].
What is the InChIKey of disodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate?
The InChIKey is VEKQOPLAKYXMHK-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H20Br2O8S2.2Na/c15-11-10-14(24-6-2-4-8-26(20,21)22)12(16)9-13(11)23-5-1-3-7-25(17,18)19;;/h9-10H,1-8H2,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2.
What are the key properties of disodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate?
disodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate has a molecular weight of 584.21 g/mol, XLogP of -3.37, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate is sourced from PubChem (CID 102054536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).