2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid

C10H10BrNO4S — CID 115382532

IUPAC2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
SMILESNC(=O)CCS(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C10H10BrNO4S/c11-6-1-2-7(10(14)15)8(5-6)17(16)4-3-9(12)13/h1-2,5H,3-4H2,(H2,12,13)(H,14,15)
InChIKeyYFVOXVNLRNMUOK-UHFFFAOYSA-N
MW320.16 g/mol
LogP1.13
Rot. Bonds5

About 2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid

2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid (PubChem CID 115382532) has the molecular formula C10H10BrNO4S and a molecular weight of 320.16 g/mol. Its IUPAC name is 2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid.

Molecular Properties

Compound Name2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
PubChem CID115382532
Molecular FormulaC10H10BrNO4S
Molecular Weight320.16 g/mol
Exact Mass318.95
IUPAC Name2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
SMILESNC(=O)CCS(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C10H10BrNO4S/c11-6-1-2-7(10(14)15)8(5-6)17(16)4-3-9(12)13/h1-2,5H,3-4H2,(H2,12,13)(H,14,15)
InChIKeyYFVOXVNLRNMUOK-UHFFFAOYSA-N
XLogP1.13
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid
CID 115382501
3-(2-amino-4-bromophenyl)sulfinylpropanamide
CID 81186076
4-bromo-2-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 107913257
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548
4-bromo-2-(cyclopentylmethylsulfinyl)benzoic acid
CID 113298518
4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
4-bromo-2-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]benzoic acid
CID 103013347
4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid
CID 106713654
2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid
CID 113298511
4-bromo-2-(2-methylpentylsulfinyl)benzoic acid
CID 115382490
4-bromo-2-(2-oxo-2-piperidin-1-ylethyl)sulfinylbenzoic acid
CID 115382458
4-bromo-2-(2,2,2-trifluoroethoxymethylsulfinyl)benzoic acid
CID 106705691

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid?
The IUPAC name of 2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid (CID 115382532) is 2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid.
What is the SMILES notation for 2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid?
The canonical SMILES for 2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid is NC(=O)CCS(=O)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid?
The InChIKey is YFVOXVNLRNMUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4S/c11-6-1-2-7(10(14)15)8(5-6)17(16)4-3-9(12)13/h1-2,5H,3-4H2,(H2,12,13)(H,14,15).
What are the key properties of 2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid?
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid has a molecular weight of 320.16 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid is sourced from PubChem (CID 115382532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).