1,1-dihydroxyundecane-2,6,10-trisulfonic acid

C11H24O11S3 — CID 172718062

IUPAC1,1-dihydroxyundecane-2,6,10-trisulfonic acid
SMILESCC(CCCC(CCCC(C(O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H24O11S3/c1-8(23(14,15)16)4-2-5-9(24(17,18)19)6-3-7-10(11(12)13)25(20,21)22/h8-13H,2-7H2,1H3,(H,14,15,16)(H,17,18,19)(H,20,21,22)
InChIKeyGDBISMPEUKPEEB-UHFFFAOYSA-N
MW428.50 g/mol
LogP-0.57
Rot. Bonds12

About 1,1-dihydroxyundecane-2,6,10-trisulfonic acid

1,1-dihydroxyundecane-2,6,10-trisulfonic acid (PubChem CID 172718062) has the molecular formula C11H24O11S3 and a molecular weight of 428.50 g/mol. Its IUPAC name is 1,1-dihydroxyundecane-2,6,10-trisulfonic acid.

Molecular Properties

Compound Name1,1-dihydroxyundecane-2,6,10-trisulfonic acid
PubChem CID172718062
Molecular FormulaC11H24O11S3
Molecular Weight428.50 g/mol
Exact Mass428.05
IUPAC Name1,1-dihydroxyundecane-2,6,10-trisulfonic acid
SMILESCC(CCCC(CCCC(C(O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H24O11S3/c1-8(23(14,15)16)4-2-5-9(24(17,18)19)6-3-7-10(11(12)13)25(20,21)22/h8-13H,2-7H2,1H3,(H,14,15,16)(H,17,18,19)(H,20,21,22)
InChIKeyGDBISMPEUKPEEB-UHFFFAOYSA-N
XLogP-0.57
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tetradecane-2,13-disulfonic acid
CID 155491142
nonane-5-sulfonic acid
CID 22325204
pentadecane-2-sulfonic acid
CID 22415353
dodecane-2-sulfonic acid
CID 18963549
13-aminotridecane-2-sulfonic acid
CID 142636781
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
4-silylbutane-2-sulfonic acid
CID 175153997
dodecane-5-sulfonic acid
CID 87491021

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxyundecane-2,6,10-trisulfonic acid?
The IUPAC name of 1,1-dihydroxyundecane-2,6,10-trisulfonic acid (CID 172718062) is 1,1-dihydroxyundecane-2,6,10-trisulfonic acid.
What is the SMILES notation for 1,1-dihydroxyundecane-2,6,10-trisulfonic acid?
The canonical SMILES for 1,1-dihydroxyundecane-2,6,10-trisulfonic acid is CC(CCCC(CCCC(C(O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1,1-dihydroxyundecane-2,6,10-trisulfonic acid?
The InChIKey is GDBISMPEUKPEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O11S3/c1-8(23(14,15)16)4-2-5-9(24(17,18)19)6-3-7-10(11(12)13)25(20,21)22/h8-13H,2-7H2,1H3,(H,14,15,16)(H,17,18,19)(H,20,21,22).
What are the key properties of 1,1-dihydroxyundecane-2,6,10-trisulfonic acid?
1,1-dihydroxyundecane-2,6,10-trisulfonic acid has a molecular weight of 428.50 g/mol, XLogP of -0.57, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxyundecane-2,6,10-trisulfonic acid is sourced from PubChem (CID 172718062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).