(2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid

C20H23BrO5S — CID 69474622

IUPAC(2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid
SMILESCC(C)C[C@H](OC(c1ccc(Br)cc1)c1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C20H23BrO5S/c1-13(2)12-18(20(22)23)26-19(14-4-8-16(21)9-5-14)15-6-10-17(11-7-15)27(3,24)25/h4-11,13,18-19H,12H2,1-3H3,(H,22,23)/t18-,19?/m0/s1
InChIKeyOACUDFRKRYOZGL-OYKVQYDMSA-N
MW455.37 g/mol
LogP4.46
Rot. Bonds8

About (2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid

(2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid (PubChem CID 69474622) has the molecular formula C20H23BrO5S and a molecular weight of 455.37 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid
PubChem CID69474622
Molecular FormulaC20H23BrO5S
Molecular Weight455.37 g/mol
Exact Mass454.04
IUPAC Name(2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid
SMILESCC(C)C[C@H](OC(c1ccc(Br)cc1)c1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C20H23BrO5S/c1-13(2)12-18(20(22)23)26-19(14-4-8-16(21)9-5-14)15-6-10-17(11-7-15)27(3,24)25/h4-11,13,18-19H,12H2,1-3H3,(H,22,23)/t18-,19?/m0/s1
InChIKeyOACUDFRKRYOZGL-OYKVQYDMSA-N
XLogP4.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
CID 10026746
2-(4-bromophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 18096212
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289
(1S)-3-methyl-1-(4-methylsulfonylphenyl)butan-1-amine
CID 96590996
4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165405
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
(2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid
CID 69473124
N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine
CID 46551617
3-[(4-bromophenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 55433081
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43078004
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
(2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid
CID 114284684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid (CID 69474622) is (2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid is CC(C)C[C@H](OC(c1ccc(Br)cc1)c1ccc(S(C)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid?
The InChIKey is OACUDFRKRYOZGL-OYKVQYDMSA-N. The full InChI is InChI=1S/C20H23BrO5S/c1-13(2)12-18(20(22)23)26-19(14-4-8-16(21)9-5-14)15-6-10-17(11-7-15)27(3,24)25/h4-11,13,18-19H,12H2,1-3H3,(H,22,23)/t18-,19?/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid?
(2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid has a molecular weight of 455.37 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)-(4-methylsulfonylphenyl)methoxy]-4-methylpentanoic acid is sourced from PubChem (CID 69474622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).