2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid

C12H14ClFO4S — CID 103046661

IUPAC2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFO4S/c1-7(2)11(12(15)16)19(17,18)6-8-5-9(13)3-4-10(8)14/h3-5,7,11H,6H2,1-2H3,(H,15,16)
InChIKeyCYAFPINUWGPXMD-UHFFFAOYSA-N
MW308.76 g/mol
LogP2.50
Rot. Bonds5

About 2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid

2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid (PubChem CID 103046661) has the molecular formula C12H14ClFO4S and a molecular weight of 308.76 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid
PubChem CID103046661
Molecular FormulaC12H14ClFO4S
Molecular Weight308.76 g/mol
Exact Mass308.03
IUPAC Name2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFO4S/c1-7(2)11(12(15)16)19(17,18)6-8-5-9(13)3-4-10(8)14/h3-5,7,11H,6H2,1-2H3,(H,15,16)
InChIKeyCYAFPINUWGPXMD-UHFFFAOYSA-N
XLogP2.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid
CID 105354520
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
1-(5-chloro-2-fluorophenyl)-N-(2-hydroxypropyl)-N-methylmethanesulfonamide
CID 75520048
(5-chloro-2-fluorophenyl)methanesulfonyl chloride
CID 53401491
3-(5-chloro-2-fluorophenyl)-2-hydroxypropanoic acid
CID 83441782
3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid
CID 105354705
2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid
CID 15130541
3-[(5-chloro-2-fluorophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 122066492
2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid
CID 105354511
2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]butanoic acid
CID 104539514
3-(4-chloro-2-hydroxyphenyl)-2-methylpropanoic acid
CID 131365879
1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one
CID 103048145

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid (CID 103046661) is 2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)Cc1cc(Cl)ccc1F.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid?
The InChIKey is CYAFPINUWGPXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO4S/c1-7(2)11(12(15)16)19(17,18)6-8-5-9(13)3-4-10(8)14/h3-5,7,11H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid?
2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid has a molecular weight of 308.76 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-methylbutanoic acid is sourced from PubChem (CID 103046661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).