2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid

C16H16O4S — CID 64927206

IUPAC2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid
SMILESCOc1ccc(CS(=O)c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C16H16O4S/c1-20-14-6-2-13(3-7-14)11-21(19)15-8-4-12(5-9-15)10-16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyLYVUZBJJTWQEDH-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.63
Rot. Bonds6

About 2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid

2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid (PubChem CID 64927206) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid
PubChem CID64927206
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid
SMILESCOc1ccc(CS(=O)c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C16H16O4S/c1-20-14-6-2-13(3-7-14)11-21(19)15-8-4-12(5-9-15)10-16(17)18/h2-9H,10-11H2,1H3,(H,17,18)
InChIKeyLYVUZBJJTWQEDH-UHFFFAOYSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 60710231
1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522
4-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 61368872
5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 51550617
potassium [4-[(4-methoxyphenyl)methylsulfinyl]phenyl]methanesulfonate
CID 102506538
2-[4-[(6-methyl-2-pyridinyl)methylsulfinyl]phenyl]acetic acid
CID 79261577
1-(4-fluorophenyl)-3-(4-methoxyphenyl)sulfinylpropan-2-one
CID 64636130
2-(4-methoxyphenyl)acetic acid;oxolane
CID 67598100
3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982858
2-[4-(trideuteriomethoxy)phenyl]acetic acid
CID 177182175
1,2,3-trimethoxy-5-[(4-methoxyphenyl)methylsulfinyl]benzene
CID 10215306
hydroxylamine;7-[(S)-(4-methoxyphenyl)sulfinyl]heptanoic acid
CID 70154736

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid (CID 64927206) is 2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid is COc1ccc(CS(=O)c2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid?
The InChIKey is LYVUZBJJTWQEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-20-14-6-2-13(3-7-14)11-21(19)15-8-4-12(5-9-15)10-16(17)18/h2-9H,10-11H2,1H3,(H,17,18).
What are the key properties of 2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid?
2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid has a molecular weight of 304.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)methylsulfinyl]phenyl]acetic acid is sourced from PubChem (CID 64927206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).