[1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate

C9H20O20S5 — CID 54422192

IUPAC[1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate
SMILESO=S(=O)(O)OCCC(CC(CC(CCOS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C9H20O20S5/c10-30(11,12)25-3-1-7(27-32(16,17)18)5-9(29-34(22,23)24)6-8(28-33(19,20)21)2-4-26-31(13,14)15/h7-9H,1-6H2,(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyWBPFYWJBKKMNTF-UHFFFAOYSA-N
MW608.57 g/mol
LogP-2.25
Rot. Bonds18

About [1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate

[1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate (PubChem CID 54422192) has the molecular formula C9H20O20S5 and a molecular weight of 608.57 g/mol. Its IUPAC name is [1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate.

Molecular Properties

Compound Name[1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate
PubChem CID54422192
Molecular FormulaC9H20O20S5
Molecular Weight608.57 g/mol
Exact Mass607.92
IUPAC Name[1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate
SMILESO=S(=O)(O)OCCC(CC(CC(CCOS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C9H20O20S5/c10-30(11,12)25-3-1-7(27-32(16,17)18)5-9(29-34(22,23)24)6-8(28-33(19,20)21)2-4-26-31(13,14)15/h7-9H,1-6H2,(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyWBPFYWJBKKMNTF-UHFFFAOYSA-N
XLogP-2.25
TPSA318.00 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.57
LogP ≤ 5-2.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550
CID 158296360
CID 158296360
dimethyl-propan-2-yl-(2-sulfooxyethyl)azanium
CID 59371914
3-propan-2-ylheptyl hydrogen sulfate
CID 154505516
propyl hydrogen sulfate;hydrate
CID 88639002
ethane-1,2-diol;3-sulfooxypropyl hydrogen sulfate
CID 129051064
6-methylheptyl hydrogen sulfate;hydrate
CID 175139560
1,2,2-trisulfooxyethyl hydrogen sulfate
CID 118687560
methanamine;propyl hydrogen sulfate
CID 174898654
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
azane;6-methylheptyl hydrogen sulfate;hydrate
CID 175169706
decan-3-yl hydrogen sulfate
CID 88755449

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate?
The IUPAC name of [1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate (CID 54422192) is [1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate.
What is the SMILES notation for [1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate?
The canonical SMILES for [1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate is O=S(=O)(O)OCCC(CC(CC(CCOS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O.
What is the InChIKey of [1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate?
The InChIKey is WBPFYWJBKKMNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O20S5/c10-30(11,12)25-3-1-7(27-32(16,17)18)5-9(29-34(22,23)24)6-8(28-33(19,20)21)2-4-26-31(13,14)15/h7-9H,1-6H2,(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24).
What are the key properties of [1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate?
[1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate has a molecular weight of 608.57 g/mol, XLogP of -2.25, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-disulfooxybutyl)-3,5-disulfooxypentyl] hydrogen sulfate is sourced from PubChem (CID 54422192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).