2-(5-chloro-2-methylsulfonylphenyl)propanoic acid

C10H11ClO4S — CID 117411443

IUPAC2-(5-chloro-2-methylsulfonylphenyl)propanoic acid
SMILESCC(C(=O)O)c1cc(Cl)ccc1S(C)(=O)=O
InChIInChI=1S/C10H11ClO4S/c1-6(10(12)13)8-5-7(11)3-4-9(8)16(2,14)15/h3-6H,1-2H3,(H,12,13)
InChIKeyHCTRQUKOBFTAHL-UHFFFAOYSA-N
MW262.71 g/mol
LogP1.93
Rot. Bonds3

About 2-(5-chloro-2-methylsulfonylphenyl)propanoic acid

2-(5-chloro-2-methylsulfonylphenyl)propanoic acid (PubChem CID 117411443) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is 2-(5-chloro-2-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methylsulfonylphenyl)propanoic acid
PubChem CID117411443
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Name2-(5-chloro-2-methylsulfonylphenyl)propanoic acid
SMILESCC(C(=O)O)c1cc(Cl)ccc1S(C)(=O)=O
InChIInChI=1S/C10H11ClO4S/c1-6(10(12)13)8-5-7(11)3-4-9(8)16(2,14)15/h3-6H,1-2H3,(H,12,13)
InChIKeyHCTRQUKOBFTAHL-UHFFFAOYSA-N
XLogP1.93
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-2-methylsulfonylphenyl)propan-1-ol
CID 117374990
2-[2-(bromomethyl)-5-chlorophenyl]propanoic acid
CID 25169539
2-(2,5-dichloro-3-fluorophenyl)propanoic acid
CID 117345921
N-(5-chloro-2-methylsulfonylphenyl)acetamide
CID 67747671
2-bromo-4-chloro-1-methylsulfonylbenzene
CID 75487839
4-chloro-2-methylsulfonylphenol
CID 130032505
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
2-(5-chloro-1-methylindol-3-yl)propanoic acid
CID 18175124
2-(2,5-dimethoxy-3-methylsulfonylphenyl)propanoic acid
CID 117465732
[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid
CID 121362468
2-(2-bromo-5-chlorophenyl)-2-(propan-2-ylamino)acetic acid
CID 66155862
(2S)-2-amino-2-(5-fluoro-2-methylsulfonylphenyl)acetic acid
CID 66512702

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2-(5-chloro-2-methylsulfonylphenyl)propanoic acid (CID 117411443) is 2-(5-chloro-2-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-(5-chloro-2-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2-(5-chloro-2-methylsulfonylphenyl)propanoic acid is CC(C(=O)O)c1cc(Cl)ccc1S(C)(=O)=O.
What is the InChIKey of 2-(5-chloro-2-methylsulfonylphenyl)propanoic acid?
The InChIKey is HCTRQUKOBFTAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c1-6(10(12)13)8-5-7(11)3-4-9(8)16(2,14)15/h3-6H,1-2H3,(H,12,13).
What are the key properties of 2-(5-chloro-2-methylsulfonylphenyl)propanoic acid?
2-(5-chloro-2-methylsulfonylphenyl)propanoic acid has a molecular weight of 262.71 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117411443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).