5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid

C15H14O5S — CID 54230664

IUPAC5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid
SMILESCOc1cc(C)c(S(=O)(=O)O)cc1C(=O)c1ccccc1
InChIInChI=1S/C15H14O5S/c1-10-8-13(20-2)12(9-14(10)21(17,18)19)15(16)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,17,18,19)
InChIKeyQJAKKTJKJVDQIV-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.48
Rot. Bonds4

About 5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid

5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid (PubChem CID 54230664) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid
PubChem CID54230664
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid
SMILESCOc1cc(C)c(S(=O)(=O)O)cc1C(=O)c1ccccc1
InChIInChI=1S/C15H14O5S/c1-10-8-13(20-2)12(9-14(10)21(17,18)19)15(16)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,17,18,19)
InChIKeyQJAKKTJKJVDQIV-UHFFFAOYSA-N
XLogP2.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 19988
(3-methoxynaphthalen-2-yl)-phenylmethanone
CID 15855764
3-[3-(2-benzoyl-5-methoxy-4-sulfophenoxy)sulfonyl-2-hydroxy-4-methoxybenzoyl]-2-hydroxy-6-methoxybenzenesulfonic acid
CID 57046670
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonyl chloride
CID 19995129
4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid
CID 82478576
(2-hydroxy-5-methoxy-4-methylphenyl)-phenylmethanone;methane
CID 175255493
(6-methoxy-2,3-dihydro-1H-inden-5-yl)-phenylmethanone
CID 163828161
(5-iodo-2-methoxyphenyl)-phenylmethanone
CID 43161664
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986
4-hydroxy-5-(2-hydroxybenzoyl)-2-methoxybenzenesulfonic acid
CID 20829569
4-[(2-methoxybenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139945406

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid?
The IUPAC name of 5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid (CID 54230664) is 5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid.
What is the SMILES notation for 5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid?
The canonical SMILES for 5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid is COc1cc(C)c(S(=O)(=O)O)cc1C(=O)c1ccccc1.
What is the InChIKey of 5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid?
The InChIKey is QJAKKTJKJVDQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-10-8-13(20-2)12(9-14(10)21(17,18)19)15(16)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,17,18,19).
What are the key properties of 5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid?
5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid has a molecular weight of 306.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid is sourced from PubChem (CID 54230664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).