4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid

C16H16O8S2 — CID 154397631

IUPAC4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid
SMILESCC(C)c1c(OC(=O)c2ccccc2)ccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C16H16O8S2/c1-10(2)14-12(24-16(17)11-6-4-3-5-7-11)8-9-13(25(18,19)20)15(14)26(21,22)23/h3-10H,1-2H3,(H,18,19,20)(H,21,22,23)
InChIKeyJBVCVBZHOMVGNJ-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.52
Rot. Bonds5

About 4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid

4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid (PubChem CID 154397631) has the molecular formula C16H16O8S2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid.

Molecular Properties

Compound Name4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid
PubChem CID154397631
Molecular FormulaC16H16O8S2
Molecular Weight400.43 g/mol
Exact Mass400.03
IUPAC Name4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid
SMILESCC(C)c1c(OC(=O)c2ccccc2)ccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C16H16O8S2/c1-10(2)14-12(24-16(17)11-6-4-3-5-7-11)8-9-13(25(18,19)20)15(14)26(21,22)23/h3-10H,1-2H3,(H,18,19,20)(H,21,22,23)
InChIKeyJBVCVBZHOMVGNJ-UHFFFAOYSA-N
XLogP2.52
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 734595
(2-ethylsulfonylphenyl) benzoate
CID 174700811
(4-methylsulfanylnaphthalen-1-yl) benzoate
CID 91703997
5,6-diamino-4-benzoyloxy-7-(2-sulfoanilino)naphthalene-1-sulfonic acid
CID 57063820
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
(2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate
CID 87397213
[2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate
CID 19929355
(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate
CID 571452
3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid
CID 175728387
[1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate
CID 2265476
[1-[acetamido(phenyl)methyl]naphthalen-2-yl] benzoate
CID 2882665
[2-(2-methylbutanoylamino)phenyl] benzoate
CID 59817164

Frequently Asked Questions

What is the IUPAC name of 4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid?
The IUPAC name of 4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid (CID 154397631) is 4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid.
What is the SMILES notation for 4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid?
The canonical SMILES for 4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid is CC(C)c1c(OC(=O)c2ccccc2)ccc(S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid?
The InChIKey is JBVCVBZHOMVGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O8S2/c1-10(2)14-12(24-16(17)11-6-4-3-5-7-11)8-9-13(25(18,19)20)15(14)26(21,22)23/h3-10H,1-2H3,(H,18,19,20)(H,21,22,23).
What are the key properties of 4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid?
4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid has a molecular weight of 400.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyloxy-3-propan-2-ylbenzene-1,2-disulfonic acid is sourced from PubChem (CID 154397631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).