4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid

C26H24O10S2 — CID 87987343

IUPAC4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@@H]2COc3ccc4c(=O)ccoc4c3O2)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H16O7S.C7H8O3S/c1-11-2-5-17(27(21,22)23)12(8-11)9-13-10-25-16-4-3-14-15(20)6-7-24-18(14)19(16)26-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,13H,9-10H2,1H3,(H,21,22,23);2-5H,1H3,(H,8,9,10)/t13-;/m1./s1
InChIKeyYFFZCYBUPBXGQH-BTQNPOSSSA-N
MW560.60 g/mol
LogP3.97
Rot. Bonds4

About 4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid

4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid (PubChem CID 87987343) has the molecular formula C26H24O10S2 and a molecular weight of 560.60 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid
PubChem CID87987343
Molecular FormulaC26H24O10S2
Molecular Weight560.60 g/mol
Exact Mass560.08
IUPAC Name4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@@H]2COc3ccc4c(=O)ccoc4c3O2)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H16O7S.C7H8O3S/c1-11-2-5-17(27(21,22)23)12(8-11)9-13-10-25-16-4-3-14-15(20)6-7-24-18(14)19(16)26-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,13H,9-10H2,1H3,(H,21,22,23);2-5H,1H3,(H,8,9,10)/t13-;/m1./s1
InChIKeyYFFZCYBUPBXGQH-BTQNPOSSSA-N
XLogP3.97
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-[2-(7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl)ethyl]benzenesulfonic acid
CID 87976537
2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid
CID 87889335
2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 134537896
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid
CID 54256108
2-[[7-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 141158876
[(2S)-2,3-dihydrofuro[2,3-h][1,4]benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
CID 87955105
2-[[7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 141158878
2-[[5-methoxy-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 87637254
2-[[7-(3-chloro-4-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 87636850
2-[[7-(2-fluorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 87637412
[(2R)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methyl 4-methylbenzenesulfonate
CID 11280604
[(8R)-2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl]methyl 4-methylbenzenesulfonate
CID 11245807

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid?
The IUPAC name of 4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid (CID 87987343) is 4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C[C@@H]2COc3ccc4c(=O)ccoc4c3O2)c1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid?
The InChIKey is YFFZCYBUPBXGQH-BTQNPOSSSA-N. The full InChI is InChI=1S/C19H16O7S.C7H8O3S/c1-11-2-5-17(27(21,22)23)12(8-11)9-13-10-25-16-4-3-14-15(20)6-7-24-18(14)19(16)26-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,13H,9-10H2,1H3,(H,21,22,23);2-5H,1H3,(H,8,9,10)/t13-;/m1./s1.
What are the key properties of 4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid?
4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid has a molecular weight of 560.60 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;4-methyl-2-[[(2R)-7-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-2-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 87987343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).