3-(4-bromophenyl)sulfinylbutanoic acid

C10H11BrO3S — CID 61304152

IUPAC3-(4-bromophenyl)sulfinylbutanoic acid
SMILESCC(CC(=O)O)S(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrO3S/c1-7(6-10(12)13)15(14)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyFOMBLVTWCKBZLA-UHFFFAOYSA-N
MW291.17 g/mol
LogP2.42
Rot. Bonds4

About 3-(4-bromophenyl)sulfinylbutanoic acid

3-(4-bromophenyl)sulfinylbutanoic acid (PubChem CID 61304152) has the molecular formula C10H11BrO3S and a molecular weight of 291.17 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfinylbutanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfinylbutanoic acid
PubChem CID61304152
Molecular FormulaC10H11BrO3S
Molecular Weight291.17 g/mol
Exact Mass289.96
IUPAC Name3-(4-bromophenyl)sulfinylbutanoic acid
SMILESCC(CC(=O)O)S(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrO3S/c1-7(6-10(12)13)15(14)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyFOMBLVTWCKBZLA-UHFFFAOYSA-N
XLogP2.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromophenyl)sulfinylpentan-2-one
CID 64705238
4-(4-methylsulfonylphenyl)sulfinylpentan-2-one
CID 64703865
2-(4-bromophenyl)sulfinylpropanenitrile
CID 64689883
3-(4-bromo-N-methylanilino)butanoic acid
CID 82123920
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
(3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid
CID 93262777
1-bromo-4-[(1R)-1-[(S)-phenylsulfinyl]ethyl]benzene
CID 16720872
3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid
CID 62230124
3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid
CID 140629610
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
1-bromo-4-methylsulfinylbenzene
CID 3013958

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfinylbutanoic acid?
The IUPAC name of 3-(4-bromophenyl)sulfinylbutanoic acid (CID 61304152) is 3-(4-bromophenyl)sulfinylbutanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)sulfinylbutanoic acid?
The canonical SMILES for 3-(4-bromophenyl)sulfinylbutanoic acid is CC(CC(=O)O)S(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfinylbutanoic acid?
The InChIKey is FOMBLVTWCKBZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3S/c1-7(6-10(12)13)15(14)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13).
What are the key properties of 3-(4-bromophenyl)sulfinylbutanoic acid?
3-(4-bromophenyl)sulfinylbutanoic acid has a molecular weight of 291.17 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfinylbutanoic acid is sourced from PubChem (CID 61304152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).