2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid

C13H14Cl2O4S — CID 65443709

IUPAC2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H14Cl2O4S/c14-10-2-1-9(5-11(10)15)7-20(18,19)8-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6-8H2,(H,16,17)
InChIKeyROEDGBULSYLSMI-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.16
Rot. Bonds6

About 2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid

2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid (PubChem CID 65443709) has the molecular formula C13H14Cl2O4S and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid
PubChem CID65443709
Molecular FormulaC13H14Cl2O4S
Molecular Weight337.22 g/mol
Exact Mass336.00
IUPAC Name2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H14Cl2O4S/c14-10-2-1-9(5-11(10)15)7-20(18,19)8-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6-8H2,(H,16,17)
InChIKeyROEDGBULSYLSMI-UHFFFAOYSA-N
XLogP3.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid (CID 65443709) is 2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid?
The InChIKey is ROEDGBULSYLSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O4S/c14-10-2-1-9(5-11(10)15)7-20(18,19)8-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6-8H2,(H,16,17).
What are the key properties of 2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid?
2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid has a molecular weight of 337.22 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65443709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).