butane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate

C45H90O33S8-8 — CID 159049831

IUPACbutane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate
SMILESO=S(=O)([O-])C(O)CCC(O)S(=O)(=O)[O-].O=S(=O)([O-])C(O)CCCC(O)S(=O)(=O)[O-].O=S(=O)([O-])CCCCCCCCCCCCOCCOCCOCCOCCOCCCCCCCCCCCCS(=O)(=O)[O-].O=S(=O)([O-])CCCCS(=O)(=O)[O-]
InChIInChI=1S/C32H66O11S2.C5H12O8S2.C4H10O8S2.C4H10O6S2/c33-44(34,35)31-19-15-11-7-3-1-5-9-13-17-21-39-23-25-41-27-29-43-30-28-42-26-24-40-22-18-14-10-6-2-4-8-12-16-20-32-45(36,37)38;6-4(14(8,9)10)2-1-3-5(7)15(11,12)13;5-3(13(7,8)9)1-2-4(6)14(10,11)12;5-11(6,7)3-1-2-4-12(8,9)10/h1-32H2,(H,33,34,35)(H,36,37,38);4-7H,1-3H2,(H,8,9,10)(H,11,12,13);3-6H,1-2H2,(H,7,8,9)(H,10,11,12);1-4H2,(H,5,6,7)(H,8,9,10)/p-8
InChIKeyJXCXOYAVNQEXFD-UHFFFAOYSA-F
MW1415.72 g/mol
LogP0.20
Rot. Bonds54

About butane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate

butane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate (PubChem CID 159049831) has the molecular formula C45H90O33S8-8 and a molecular weight of 1415.72 g/mol. Its IUPAC name is butane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate.

Molecular Properties

Compound Namebutane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate
PubChem CID159049831
Molecular FormulaC45H90O33S8-8
Molecular Weight1415.72 g/mol
Exact Mass1414.32
IUPAC Namebutane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate
SMILESO=S(=O)([O-])C(O)CCC(O)S(=O)(=O)[O-].O=S(=O)([O-])C(O)CCCC(O)S(=O)(=O)[O-].O=S(=O)([O-])CCCCCCCCCCCCOCCOCCOCCOCCOCCCCCCCCCCCCS(=O)(=O)[O-].O=S(=O)([O-])CCCCS(=O)(=O)[O-]
InChIInChI=1S/C32H66O11S2.C5H12O8S2.C4H10O8S2.C4H10O6S2/c33-44(34,35)31-19-15-11-7-3-1-5-9-13-17-21-39-23-25-41-27-29-43-30-28-42-26-24-40-22-18-14-10-6-2-4-8-12-16-20-32-45(36,37)38;6-4(14(8,9)10)2-1-3-5(7)15(11,12)13;5-3(13(7,8)9)1-2-4(6)14(10,11)12;5-11(6,7)3-1-2-4-12(8,9)10/h1-32H2,(H,33,34,35)(H,36,37,38);4-7H,1-3H2,(H,8,9,10)(H,11,12,13);3-6H,1-2H2,(H,7,8,9)(H,10,11,12);1-4H2,(H,5,6,7)(H,8,9,10)/p-8
InChIKeyJXCXOYAVNQEXFD-UHFFFAOYSA-F
XLogP0.20
TPSA584.67 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds54
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001415.72
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze butane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate?
The IUPAC name of butane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate (CID 159049831) is butane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate.
What is the SMILES notation for butane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate?
The canonical SMILES for butane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate is O=S(=O)([O-])C(O)CCC(O)S(=O)(=O)[O-].O=S(=O)([O-])C(O)CCCC(O)S(=O)(=O)[O-].O=S(=O)([O-])CCCCCCCCCCCCOCCOCCOCCOCCOCCCCCCCCCCCCS(=O)(=O)[O-].O=S(=O)([O-])CCCCS(=O)(=O)[O-].
What is the InChIKey of butane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate?
The InChIKey is JXCXOYAVNQEXFD-UHFFFAOYSA-F. The full InChI is InChI=1S/C32H66O11S2.C5H12O8S2.C4H10O8S2.C4H10O6S2/c33-44(34,35)31-19-15-11-7-3-1-5-9-13-17-21-39-23-25-41-27-29-43-30-28-42-26-24-40-22-18-14-10-6-2-4-8-12-16-20-32-45(36,37)38;6-4(14(8,9)10)2-1-3-5(7)15(11,12)13;5-3(13(7,8)9)1-2-4(6)14(10,11)12;5-11(6,7)3-1-2-4-12(8,9)10/h1-32H2,(H,33,34,35)(H,36,37,38);4-7H,1-3H2,(H,8,9,10)(H,11,12,13);3-6H,1-2H2,(H,7,8,9)(H,10,11,12);1-4H2,(H,5,6,7)(H,8,9,10)/p-8.
What are the key properties of butane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate?
butane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate has a molecular weight of 1415.72 g/mol, XLogP of 0.20, 54 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-disulfonate;1,4-dihydroxybutane-1,4-disulfonate;1,5-dihydroxypentane-1,5-disulfonate;12-[2-[2-[2-[2-(12-sulfonatododecoxy)ethoxy]ethoxy]ethoxy]ethoxy]dodecane-1-sulfonate is sourced from PubChem (CID 159049831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).