4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid

C10H14O6S — CID 130286396

IUPAC4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid
SMILESCC(C)(C)c1cc(O)c(S(=O)(=O)O)c(O)c1O
InChIInChI=1S/C10H14O6S/c1-10(2,3)5-4-6(11)9(17(14,15)16)8(13)7(5)12/h4,11-13H,1-3H3,(H,14,15,16)
InChIKeyLUNRNKMYOGKYGL-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.35
Rot. Bonds1

About 4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid

4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid (PubChem CID 130286396) has the molecular formula C10H14O6S and a molecular weight of 262.28 g/mol. Its IUPAC name is 4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid.

Molecular Properties

Compound Name4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid
PubChem CID130286396
Molecular FormulaC10H14O6S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid
SMILESCC(C)(C)c1cc(O)c(S(=O)(=O)O)c(O)c1O
InChIInChI=1S/C10H14O6S/c1-10(2,3)5-4-6(11)9(17(14,15)16)8(13)7(5)12/h4,11-13H,1-3H3,(H,14,15,16)
InChIKeyLUNRNKMYOGKYGL-UHFFFAOYSA-N
XLogP1.35
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-tritert-butyl-6-hydroxybenzenesulfonic acid
CID 54026851
CID 173394881
CID 173394881
2-tert-butyl-5-ethylbenzene-1,4-diol
CID 13097614
trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride
CID 173394878
3,6-dihydroxybenzene-1,2-disulfonic acid
CID 14848534
2,4-dihydroxybenzene-1,3,5-trisulfonic acid
CID 14197006
3-tert-butyl-2,5,6-trihydroxybenzoic acid
CID 130287013
1,3-dihydroxyanthracene-2-sulfonic acid
CID 91522972
1,3-dihydroxynaphthalene-2,6-disulfonic acid
CID 6365319
5-tert-butyl-4-chloro-2-ethylphenol
CID 118092257
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol
CID 87994100

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid?
The IUPAC name of 4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid (CID 130286396) is 4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid.
What is the SMILES notation for 4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid?
The canonical SMILES for 4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid is CC(C)(C)c1cc(O)c(S(=O)(=O)O)c(O)c1O.
What is the InChIKey of 4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid?
The InChIKey is LUNRNKMYOGKYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6S/c1-10(2,3)5-4-6(11)9(17(14,15)16)8(13)7(5)12/h4,11-13H,1-3H3,(H,14,15,16).
What are the key properties of 4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid?
4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid has a molecular weight of 262.28 g/mol, XLogP of 1.35, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,3,6-trihydroxybenzenesulfonic acid is sourced from PubChem (CID 130286396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).