3-benzoyloxybenzenesulfonic acid

C13H10O5S — CID 14014369

IUPAC3-benzoyloxybenzenesulfonic acid
SMILESO=C(Oc1cccc(S(=O)(=O)O)c1)c1ccccc1
InChIInChI=1S/C13H10O5S/c14-13(10-5-2-1-3-6-10)18-11-7-4-8-12(9-11)19(15,16)17/h1-9H,(H,15,16,17)
InChIKeyCYRRWMKHSOEHRQ-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.15
Rot. Bonds3

About 3-benzoyloxybenzenesulfonic acid

3-benzoyloxybenzenesulfonic acid (PubChem CID 14014369) has the molecular formula C13H10O5S and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-benzoyloxybenzenesulfonic acid.

Molecular Properties

Compound Name3-benzoyloxybenzenesulfonic acid
PubChem CID14014369
Molecular FormulaC13H10O5S
Molecular Weight278.29 g/mol
Exact Mass278.02
IUPAC Name3-benzoyloxybenzenesulfonic acid
SMILESO=C(Oc1cccc(S(=O)(=O)O)c1)c1ccccc1
InChIInChI=1S/C13H10O5S/c14-13(10-5-2-1-3-6-10)18-11-7-4-8-12(9-11)19(15,16)17/h1-9H,(H,15,16,17)
InChIKeyCYRRWMKHSOEHRQ-UHFFFAOYSA-N
XLogP2.15
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
phenyl benzoate;sulfuryl dichloride
CID 162241119
CID 87378552
CID 87378552
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
sodium;hydride;3-sulfobenzoic acid
CID 172995778
potassium;hydride;3-sulfobenzoic acid
CID 172995739
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
(3-ethenylphenyl) benzoate
CID 18762156
ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one
CID 159464781
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium
CID 87593722

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxybenzenesulfonic acid?
The IUPAC name of 3-benzoyloxybenzenesulfonic acid (CID 14014369) is 3-benzoyloxybenzenesulfonic acid.
What is the SMILES notation for 3-benzoyloxybenzenesulfonic acid?
The canonical SMILES for 3-benzoyloxybenzenesulfonic acid is O=C(Oc1cccc(S(=O)(=O)O)c1)c1ccccc1.
What is the InChIKey of 3-benzoyloxybenzenesulfonic acid?
The InChIKey is CYRRWMKHSOEHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5S/c14-13(10-5-2-1-3-6-10)18-11-7-4-8-12(9-11)19(15,16)17/h1-9H,(H,15,16,17).
What are the key properties of 3-benzoyloxybenzenesulfonic acid?
3-benzoyloxybenzenesulfonic acid has a molecular weight of 278.29 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxybenzenesulfonic acid is sourced from PubChem (CID 14014369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).