benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one

C32H26O10S2 — CID 19733526

IUPACbenzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
SMILESO=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C20H14O4.2C6H6O3S/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20;2*7-10(8,9)6-4-2-1-3-5-6/h1-12,21-22H;2*1-5H,(H,7,8,9)
InChIKeyVVMUJXHTMOARAH-UHFFFAOYSA-N
MW634.68 g/mol
LogP5.43
Rot. Bonds4

About benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one

benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one (PubChem CID 19733526) has the molecular formula C32H26O10S2 and a molecular weight of 634.68 g/mol. Its IUPAC name is benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one.

Molecular Properties

Compound Namebenzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
PubChem CID19733526
Molecular FormulaC32H26O10S2
Molecular Weight634.68 g/mol
Exact Mass634.10
IUPAC Namebenzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
SMILESO=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C20H14O4.2C6H6O3S/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20;2*7-10(8,9)6-4-2-1-3-5-6/h1-12,21-22H;2*1-5H,(H,7,8,9)
InChIKeyVVMUJXHTMOARAH-UHFFFAOYSA-N
XLogP5.43
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxy-3,5-diphenylphenyl)-3-(4-hydroxyphenyl)-2-benzofuran-1-one
CID 54054786
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene
CID 174889840
3,3-bis(4-phenoxyphenyl)-2-benzofuran-1-one
CID 10920180
3,3-bis(3-hydroxyphenyl)-2-benzofuran-1-one
CID 59806850
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane;methane;propane
CID 164984013
3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one
CID 91185250
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;dibenzo-p-dioxin-1,7-diol
CID 160841492
tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate)
CID 18408206
trisodium;2-oxido-5-[1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate
CID 102438085
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
benzenesulfonic acid
CID 87196622

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one?
The IUPAC name of benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one (CID 19733526) is benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one.
What is the SMILES notation for benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one?
The canonical SMILES for benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one is O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one?
The InChIKey is VVMUJXHTMOARAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4.2C6H6O3S/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20;2*7-10(8,9)6-4-2-1-3-5-6/h1-12,21-22H;2*1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one?
benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one has a molecular weight of 634.68 g/mol, XLogP of 5.43, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one is sourced from PubChem (CID 19733526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).