4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid

C14H11BrO5S — CID 139945454

IUPAC4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)ccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrO5S/c1-20-13-8-11(21(17,18)19)6-7-12(13)14(16)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,17,18,19)
InChIKeyONLUXQRIUMSXRK-UHFFFAOYSA-N
MW371.21 g/mol
LogP2.94
Rot. Bonds4

About 4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid

4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid (PubChem CID 139945454) has the molecular formula C14H11BrO5S and a molecular weight of 371.21 g/mol. Its IUPAC name is 4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid
PubChem CID139945454
Molecular FormulaC14H11BrO5S
Molecular Weight371.21 g/mol
Exact Mass369.95
IUPAC Name4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid
SMILESCOc1cc(S(=O)(=O)O)ccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrO5S/c1-20-13-8-11(21(17,18)19)6-7-12(13)14(16)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,17,18,19)
InChIKeyONLUXQRIUMSXRK-UHFFFAOYSA-N
XLogP2.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 52.94
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

4-(2-hydroxy-4-methoxybenzoyl)benzenesulfonic acid
CID 101277642
(4-bromo-2-methoxyphenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 115368731
(2-bromo-4-methoxyphenyl)-(4-bromophenyl)methanone
CID 60786107
2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid
CID 10833560
(4-bromo-2-methoxyphenyl)-(4-butylphenyl)methanone
CID 115368728
3-bromo-4-methoxybenzenesulfonic acid;hydrochloride
CID 174435857
4-bromobenzenesulfonic acid;indigane
CID 173230394
calcium;3,4-dimethoxybenzenesulfonic acid;hydride
CID 174743928
(2-methoxyphenyl)-(4-methylsulfonylphenyl)methanone
CID 114962795
(4-bromo-2-methoxyphenyl)-thiophen-3-ylmethanone
CID 114975240
(4-bromo-2-methoxyphenyl)-(4-methoxy-2,5-dimethylphenyl)methanone
CID 115797925
4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid
CID 91877289

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid?
The IUPAC name of 4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid (CID 139945454) is 4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid.
What is the SMILES notation for 4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid?
The canonical SMILES for 4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid is COc1cc(S(=O)(=O)O)ccc1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid?
The InChIKey is ONLUXQRIUMSXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO5S/c1-20-13-8-11(21(17,18)19)6-7-12(13)14(16)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,17,18,19).
What are the key properties of 4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid?
4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid has a molecular weight of 371.21 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobenzoyl)-3-methoxybenzenesulfonic acid is sourced from PubChem (CID 139945454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).