4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid

C11H10BrNO3S — CID 115382489

IUPAC4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid
SMILESCCC(C#N)S(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H10BrNO3S/c1-2-8(6-13)17(16)10-5-7(12)3-4-9(10)11(14)15/h3-5,8H,2H2,1H3,(H,14,15)
InChIKeyBBZFMANCFMQALR-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.56
Rot. Bonds4

About 4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid

4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid (PubChem CID 115382489) has the molecular formula C11H10BrNO3S and a molecular weight of 316.18 g/mol. Its IUPAC name is 4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid
PubChem CID115382489
Molecular FormulaC11H10BrNO3S
Molecular Weight316.18 g/mol
Exact Mass314.96
IUPAC Name4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid
SMILESCCC(C#N)S(=O)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H10BrNO3S/c1-2-8(6-13)17(16)10-5-7(12)3-4-9(10)11(14)15/h3-5,8H,2H2,1H3,(H,14,15)
InChIKeyBBZFMANCFMQALR-UHFFFAOYSA-N
XLogP2.56
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-amino-1-oxobutan-2-yl)sulfinyl-4-bromobenzoic acid
CID 113298511
4-bromo-2-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
CID 115382481
4-bromo-2-(2-methylpentylsulfinyl)benzoic acid
CID 115382490
4-bromo-2-(5-cyano-5-methylhexyl)sulfinylbenzoic acid
CID 106713654
4-bromo-2-chloro-N-(1-cyanopropyl)benzamide
CID 61119482
4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
4-bromo-2-(2-methylsulfonylethylsulfinyl)benzoic acid
CID 115382548
4-bromo-2-[(2-chloro-4-methylphenyl)methylsulfinyl]benzoic acid
CID 106869013
4-bromo-2-pentan-3-ylsulfanylbenzoic acid
CID 115381940
2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
CID 115382532
4-bromo-2-(3-fluoropropylsulfinyl)benzoic acid
CID 115382501
4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 115382471

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid?
The IUPAC name of 4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid (CID 115382489) is 4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid is CCC(C#N)S(=O)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid?
The InChIKey is BBZFMANCFMQALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3S/c1-2-8(6-13)17(16)10-5-7(12)3-4-9(10)11(14)15/h3-5,8H,2H2,1H3,(H,14,15).
What are the key properties of 4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid?
4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid has a molecular weight of 316.18 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-cyanopropylsulfinyl)benzoic acid is sourced from PubChem (CID 115382489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).