benzene-1,2,3-triol;tris(octane-1-sulfonic acid)

C30H60O12S3 — CID 173082266

IUPACbenzene-1,2,3-triol;tris(octane-1-sulfonic acid)
SMILESCCCCCCCCS(=O)(=O)O.CCCCCCCCS(=O)(=O)O.CCCCCCCCS(=O)(=O)O.Oc1cccc(O)c1O
InChIInChI=1S/3C8H18O3S.C6H6O3/c3*1-2-3-4-5-6-7-8-12(9,10)11;7-4-2-1-3-5(8)6(4)9/h3*2-8H2,1H3,(H,9,10,11);1-3,7-9H
InChIKeyKZXMMPSKDNTKSO-UHFFFAOYSA-N
MW709.00 g/mol
LogP7.51
Rot. Bonds21

About benzene-1,2,3-triol;tris(octane-1-sulfonic acid)

benzene-1,2,3-triol;tris(octane-1-sulfonic acid) (PubChem CID 173082266) has the molecular formula C30H60O12S3 and a molecular weight of 709.00 g/mol. Its IUPAC name is benzene-1,2,3-triol;tris(octane-1-sulfonic acid).

Molecular Properties

Compound Namebenzene-1,2,3-triol;tris(octane-1-sulfonic acid)
PubChem CID173082266
Molecular FormulaC30H60O12S3
Molecular Weight709.00 g/mol
Exact Mass708.32
IUPAC Namebenzene-1,2,3-triol;tris(octane-1-sulfonic acid)
SMILESCCCCCCCCS(=O)(=O)O.CCCCCCCCS(=O)(=O)O.CCCCCCCCS(=O)(=O)O.Oc1cccc(O)c1O
InChIInChI=1S/3C8H18O3S.C6H6O3/c3*1-2-3-4-5-6-7-8-12(9,10)11;7-4-2-1-3-5(8)6(4)9/h3*2-8H2,1H3,(H,9,10,11);1-3,7-9H
InChIKeyKZXMMPSKDNTKSO-UHFFFAOYSA-N
XLogP7.51
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.00
LogP ≤ 57.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

decane-1-sulfonic acid
CID 157391186
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
CID 87263567
CID 87263567
copper;dodecane-1-sulfonic acid
CID 87837218
12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
CID 20541438
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
potassium;hexane-1-sulfonic acid;hydride
CID 173172538
decane-1-sulfonic acid;1,2-diphenylhydrazine
CID 161360393
N-(2,6-dihydroxyphenyl)hexadecane-1-sulfonamide
CID 22758999

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3-triol;tris(octane-1-sulfonic acid)?
The IUPAC name of benzene-1,2,3-triol;tris(octane-1-sulfonic acid) (CID 173082266) is benzene-1,2,3-triol;tris(octane-1-sulfonic acid).
What is the SMILES notation for benzene-1,2,3-triol;tris(octane-1-sulfonic acid)?
The canonical SMILES for benzene-1,2,3-triol;tris(octane-1-sulfonic acid) is CCCCCCCCS(=O)(=O)O.CCCCCCCCS(=O)(=O)O.CCCCCCCCS(=O)(=O)O.Oc1cccc(O)c1O.
What is the InChIKey of benzene-1,2,3-triol;tris(octane-1-sulfonic acid)?
The InChIKey is KZXMMPSKDNTKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H18O3S.C6H6O3/c3*1-2-3-4-5-6-7-8-12(9,10)11;7-4-2-1-3-5(8)6(4)9/h3*2-8H2,1H3,(H,9,10,11);1-3,7-9H.
What are the key properties of benzene-1,2,3-triol;tris(octane-1-sulfonic acid)?
benzene-1,2,3-triol;tris(octane-1-sulfonic acid) has a molecular weight of 709.00 g/mol, XLogP of 7.51, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3-triol;tris(octane-1-sulfonic acid) is sourced from PubChem (CID 173082266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).