2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid

C18H19ClO4S — CID 15612085

IUPAC2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CCCS(=O)(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H19ClO4S/c19-17-9-7-16(8-10-17)13-24(22,23)11-1-2-14-3-5-15(6-4-14)12-18(20)21/h3-10H,1-2,11-13H2,(H,20,21)
InChIKeyWGAUYFCKQDTZQD-UHFFFAOYSA-N
MW366.87 g/mol
LogP3.51
Rot. Bonds8

About 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid

2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid (PubChem CID 15612085) has the molecular formula C18H19ClO4S and a molecular weight of 366.87 g/mol. Its IUPAC name is 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid
PubChem CID15612085
Molecular FormulaC18H19ClO4S
Molecular Weight366.87 g/mol
Exact Mass366.07
IUPAC Name2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CCCS(=O)(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H19ClO4S/c19-17-9-7-16(8-10-17)13-24(22,23)11-1-2-14-3-5-15(6-4-14)12-18(20)21/h3-10H,1-2,11-13H2,(H,20,21)
InChIKeyWGAUYFCKQDTZQD-UHFFFAOYSA-N
XLogP3.51
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid (CID 15612085) is 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid is O=C(O)Cc1ccc(CCCS(=O)(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid?
The InChIKey is WGAUYFCKQDTZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO4S/c19-17-9-7-16(8-10-17)13-24(22,23)11-1-2-14-3-5-15(6-4-14)12-18(20)21/h3-10H,1-2,11-13H2,(H,20,21).
What are the key properties of 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid?
2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid has a molecular weight of 366.87 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetic acid is sourced from PubChem (CID 15612085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).