2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid

C9H8Cl2O4S — CID 25220591

IUPAC2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2O4S/c10-7-2-1-6(3-8(7)11)4-16(14,15)5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeyGKJGKCRDFKGLBB-UHFFFAOYSA-N
MW283.13 g/mol
LogP1.99
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid

2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid (PubChem CID 25220591) has the molecular formula C9H8Cl2O4S and a molecular weight of 283.13 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid
PubChem CID25220591
Molecular FormulaC9H8Cl2O4S
Molecular Weight283.13 g/mol
Exact Mass281.95
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid
SMILESO=C(O)CS(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2O4S/c10-7-2-1-6(3-8(7)11)4-16(14,15)5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeyGKJGKCRDFKGLBB-UHFFFAOYSA-N
XLogP1.99
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65443709
3-[(3,4-dichlorophenyl)methylsulfonyl]propan-1-ol
CID 82181903
4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615
2-[(4-aminophenyl)methylsulfonyl]acetic acid
CID 82177716
3-[(3,4-dichlorophenyl)methylsulfonyl]-N-methylpropanamide
CID 47206500
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
5-[(3,4-dichlorophenyl)methylsulfonyl]furan-2-carboxylic acid
CID 63943575
2-[(4-ethoxyphenyl)methylsulfonyl]acetic acid
CID 46705823
2-[(3,4-dichlorophenyl)methylamino]oxyacetic acid
CID 23499557
3-[(3,4-dichlorophenyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071355
2-[(3,4-dichlorophenyl)methyl]propanedioic acid
CID 69044923
2-[(4-chloro-2-fluorophenyl)methylsulfonyl]acetic acid
CID 114849296

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid (CID 25220591) is 2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid is O=C(O)CS(=O)(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid?
The InChIKey is GKJGKCRDFKGLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O4S/c10-7-2-1-6(3-8(7)11)4-16(14,15)5-9(12)13/h1-3H,4-5H2,(H,12,13).
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid?
2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid has a molecular weight of 283.13 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid is sourced from PubChem (CID 25220591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).