benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate

C21H28O7S — CID 174781773

IUPACbenzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate
SMILESCC(C)CC(O)CC(O)COC(=O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C15H22O4.C6H6O3S/c1-11(2)8-13(16)9-14(17)10-19-15(18)12-6-4-3-5-7-12;7-10(8,9)6-4-2-1-3-5-6/h3-7,11,13-14,16-17H,8-10H2,1-2H3;1-5H,(H,7,8,9)
InChIKeyAJSSDXQRVQCDBV-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.93
Rot. Bonds8

About benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate

benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate (PubChem CID 174781773) has the molecular formula C21H28O7S and a molecular weight of 424.52 g/mol. Its IUPAC name is benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate.

Molecular Properties

Compound Namebenzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate
PubChem CID174781773
Molecular FormulaC21H28O7S
Molecular Weight424.52 g/mol
Exact Mass424.16
IUPAC Namebenzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate
SMILESCC(C)CC(O)CC(O)COC(=O)c1ccccc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C15H22O4.C6H6O3S/c1-11(2)8-13(16)9-14(17)10-19-15(18)12-6-4-3-5-7-12;7-10(8,9)6-4-2-1-3-5-6/h3-7,11,13-14,16-17H,8-10H2,1-2H3;1-5H,(H,7,8,9)
InChIKeyAJSSDXQRVQCDBV-UHFFFAOYSA-N
XLogP2.93
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonic acid;benzoic acid;heptane-3,5-diol
CID 90416494
(2-ethyl-4-methylpentyl) benzoate
CID 70180902
benzenesulfonic acid;pentane-2,4-diol
CID 88719615
1,5-dibenzoyloxypentane-2,4-disulfonic acid
CID 123963465
[(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate
CID 11484150
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate
CID 20598918
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
2-methylpropyl 4-(benzenesulfonamido)benzoate
CID 805921
(2-hydroxy-2-propan-2-yloxyethyl) benzoate
CID 162371835

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate?
The IUPAC name of benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate (CID 174781773) is benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate.
What is the SMILES notation for benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate?
The canonical SMILES for benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate is CC(C)CC(O)CC(O)COC(=O)c1ccccc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate?
The InChIKey is AJSSDXQRVQCDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4.C6H6O3S/c1-11(2)8-13(16)9-14(17)10-19-15(18)12-6-4-3-5-7-12;7-10(8,9)6-4-2-1-3-5-6/h3-7,11,13-14,16-17H,8-10H2,1-2H3;1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate?
benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate has a molecular weight of 424.52 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate is sourced from PubChem (CID 174781773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).