2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid

C24H26O5S — CID 57148231

IUPAC2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid
SMILESCC(C)(c1ccccc1)c1cc(C(C)(C)c2ccccc2)c(O)c(S(=O)(=O)O)c1O
InChIInChI=1S/C24H26O5S/c1-23(2,16-11-7-5-8-12-16)18-15-19(21(26)22(20(18)25)30(27,28)29)24(3,4)17-13-9-6-10-14-17/h5-15,25-26H,1-4H3,(H,27,28,29)
InChIKeyQDLBUXUFIONFQU-UHFFFAOYSA-N
MW426.53 g/mol
LogP5.00
Rot. Bonds5

About 2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid

2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid (PubChem CID 57148231) has the molecular formula C24H26O5S and a molecular weight of 426.53 g/mol. Its IUPAC name is 2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid
PubChem CID57148231
Molecular FormulaC24H26O5S
Molecular Weight426.53 g/mol
Exact Mass426.15
IUPAC Name2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid
SMILESCC(C)(c1ccccc1)c1cc(C(C)(C)c2ccccc2)c(O)c(S(=O)(=O)O)c1O
InChIInChI=1S/C24H26O5S/c1-23(2,16-11-7-5-8-12-16)18-15-19(21(26)22(20(18)25)30(27,28)29)24(3,4)17-13-9-6-10-14-17/h5-15,25-26H,1-4H3,(H,27,28,29)
InChIKeyQDLBUXUFIONFQU-UHFFFAOYSA-N
XLogP5.00
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid
CID 21413982
2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfonyl-4,6-bis(2-phenylpropan-2-yl)phenol
CID 71427223
2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate
CID 173352352
5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)benzaldehyde
CID 86722291
2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate
CID 67943288
benzene;2-(2-phenylpropan-2-yl)phenol;hydrate
CID 174709888
2-(2-phenylpropan-2-yl)phenol;hydrate
CID 174697950
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol
CID 89410298
2-(2-phenylpropan-2-yl)benzenesulfonamide
CID 23126425
2-[2-hydroxy-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-4-(2-phenylpropan-2-yl)phenol
CID 14848714

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid?
The IUPAC name of 2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid (CID 57148231) is 2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid?
The canonical SMILES for 2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid is CC(C)(c1ccccc1)c1cc(C(C)(C)c2ccccc2)c(O)c(S(=O)(=O)O)c1O.
What is the InChIKey of 2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid?
The InChIKey is QDLBUXUFIONFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5S/c1-23(2,16-11-7-5-8-12-16)18-15-19(21(26)22(20(18)25)30(27,28)29)24(3,4)17-13-9-6-10-14-17/h5-15,25-26H,1-4H3,(H,27,28,29).
What are the key properties of 2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid?
2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid has a molecular weight of 426.53 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 57148231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).