2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid

C12H14O4S — CID 43560569

IUPAC2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)CC2CC2)cc1
InChIInChI=1S/C12H14O4S/c13-12(14)7-9-3-5-11(6-4-9)17(15,16)8-10-1-2-10/h3-6,10H,1-2,7-8H2,(H,13,14)
InChIKeyHJHIWZSHVWABCJ-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.50
Rot. Bonds5

About 2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid

2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid (PubChem CID 43560569) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid
PubChem CID43560569
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(S(=O)(=O)CC2CC2)cc1
InChIInChI=1S/C12H14O4S/c13-12(14)7-9-3-5-11(6-4-9)17(15,16)8-10-1-2-10/h3-6,10H,1-2,7-8H2,(H,13,14)
InChIKeyHJHIWZSHVWABCJ-UHFFFAOYSA-N
XLogP1.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid (CID 43560569) is 2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid is O=C(O)Cc1ccc(S(=O)(=O)CC2CC2)cc1.
What is the InChIKey of 2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid?
The InChIKey is HJHIWZSHVWABCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c13-12(14)7-9-3-5-11(6-4-9)17(15,16)8-10-1-2-10/h3-6,10H,1-2,7-8H2,(H,13,14).
What are the key properties of 2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid?
2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid has a molecular weight of 254.31 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethylsulfonyl)phenyl]acetic acid is sourced from PubChem (CID 43560569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).