2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid

C14H19BrO4S — CID 106727733

IUPAC2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid
SMILESCC(C)S(=O)(=O)CCC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H19BrO4S/c1-10(2)20(18,19)8-7-12(14(16)17)9-11-3-5-13(15)6-4-11/h3-6,10,12H,7-9H2,1-2H3,(H,16,17)
InChIKeyNKJVGUZDSHLYCM-UHFFFAOYSA-N
MW363.27 g/mol
LogP2.91
Rot. Bonds7

About 2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid

2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid (PubChem CID 106727733) has the molecular formula C14H19BrO4S and a molecular weight of 363.27 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid
PubChem CID106727733
Molecular FormulaC14H19BrO4S
Molecular Weight363.27 g/mol
Exact Mass362.02
IUPAC Name2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid
SMILESCC(C)S(=O)(=O)CCC(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H19BrO4S/c1-10(2)20(18,19)8-7-12(14(16)17)9-11-3-5-13(15)6-4-11/h3-6,10,12H,7-9H2,1-2H3,(H,16,17)
InChIKeyNKJVGUZDSHLYCM-UHFFFAOYSA-N
XLogP2.91
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid (CID 106727733) is 2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid is CC(C)S(=O)(=O)CCC(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid?
The InChIKey is NKJVGUZDSHLYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4S/c1-10(2)20(18,19)8-7-12(14(16)17)9-11-3-5-13(15)6-4-11/h3-6,10,12H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid?
2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid has a molecular weight of 363.27 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid is sourced from PubChem (CID 106727733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).