(3-propylsulfonylphenyl) 2-bromobenzoate

C16H15BrO4S — CID 174700750

IUPAC(3-propylsulfonylphenyl) 2-bromobenzoate
SMILESCCCS(=O)(=O)c1cccc(OC(=O)c2ccccc2Br)c1
InChIInChI=1S/C16H15BrO4S/c1-2-10-22(19,20)13-7-5-6-12(11-13)21-16(18)14-8-3-4-9-15(14)17/h3-9,11H,2,10H2,1H3
InChIKeyFLMBOHWMNJOLFK-UHFFFAOYSA-N
MW383.26 g/mol
LogP3.85
Rot. Bonds5

About (3-propylsulfonylphenyl) 2-bromobenzoate

(3-propylsulfonylphenyl) 2-bromobenzoate (PubChem CID 174700750) has the molecular formula C16H15BrO4S and a molecular weight of 383.26 g/mol. Its IUPAC name is (3-propylsulfonylphenyl) 2-bromobenzoate.

Molecular Properties

Compound Name(3-propylsulfonylphenyl) 2-bromobenzoate
PubChem CID174700750
Molecular FormulaC16H15BrO4S
Molecular Weight383.26 g/mol
Exact Mass381.99
IUPAC Name(3-propylsulfonylphenyl) 2-bromobenzoate
SMILESCCCS(=O)(=O)c1cccc(OC(=O)c2ccccc2Br)c1
InChIInChI=1S/C16H15BrO4S/c1-2-10-22(19,20)13-7-5-6-12(11-13)21-16(18)14-8-3-4-9-15(14)17/h3-9,11H,2,10H2,1H3
InChIKeyFLMBOHWMNJOLFK-UHFFFAOYSA-N
XLogP3.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromophenyl)-2-(3-methylsulfonylphenoxy)ethanone
CID 43612917
[3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate
CID 91728177
(3,4-dichlorophenyl) 2-bromobenzoate
CID 532491
ethane;propyl 2-bromobenzoate
CID 90697369
(4-iodophenyl) 2-bromobenzoate
CID 7924344
3-(3-methoxyphenyl)sulfonylpropanoic acid
CID 16786519
1-bromo-2-propylsulfonylbenzene
CID 54596100
[4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate
CID 17160400
3-benzoyloxybenzenesulfonic acid
CID 14014369
2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 91720635
2-bromo-5-butylsulfonylbenzoic acid
CID 43140614
(3-propylsulfonylphenyl)methanamine
CID 83926717

Frequently Asked Questions

What is the IUPAC name of (3-propylsulfonylphenyl) 2-bromobenzoate?
The IUPAC name of (3-propylsulfonylphenyl) 2-bromobenzoate (CID 174700750) is (3-propylsulfonylphenyl) 2-bromobenzoate.
What is the SMILES notation for (3-propylsulfonylphenyl) 2-bromobenzoate?
The canonical SMILES for (3-propylsulfonylphenyl) 2-bromobenzoate is CCCS(=O)(=O)c1cccc(OC(=O)c2ccccc2Br)c1.
What is the InChIKey of (3-propylsulfonylphenyl) 2-bromobenzoate?
The InChIKey is FLMBOHWMNJOLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4S/c1-2-10-22(19,20)13-7-5-6-12(11-13)21-16(18)14-8-3-4-9-15(14)17/h3-9,11H,2,10H2,1H3.
What are the key properties of (3-propylsulfonylphenyl) 2-bromobenzoate?
(3-propylsulfonylphenyl) 2-bromobenzoate has a molecular weight of 383.26 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propylsulfonylphenyl) 2-bromobenzoate is sourced from PubChem (CID 174700750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).