2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid

C27H21ClO5S — CID 11785199

IUPAC2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid
SMILESCc1cc(Oc2cccc(Oc3ccc(Cl)cc3Oc3ccccc3)c2)ccc1SCC(=O)O
InChIInChI=1S/C27H21ClO5S/c1-18-14-23(11-13-26(18)34-17-27(29)30)31-21-8-5-9-22(16-21)33-24-12-10-19(28)15-25(24)32-20-6-3-2-4-7-20/h2-16H,17H2,1H3,(H,29,30)
InChIKeyZPLBAMYKLHRLRC-UHFFFAOYSA-N
MW492.98 g/mol
LogP8.20
Rot. Bonds9

About 2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid

2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid (PubChem CID 11785199) has the molecular formula C27H21ClO5S and a molecular weight of 492.98 g/mol. Its IUPAC name is 2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid
PubChem CID11785199
Molecular FormulaC27H21ClO5S
Molecular Weight492.98 g/mol
Exact Mass492.08
IUPAC Name2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid
SMILESCc1cc(Oc2cccc(Oc3ccc(Cl)cc3Oc3ccccc3)c2)ccc1SCC(=O)O
InChIInChI=1S/C27H21ClO5S/c1-18-14-23(11-13-26(18)34-17-27(29)30)31-21-8-5-9-22(16-21)33-24-12-10-19(28)15-25(24)32-20-6-3-2-4-7-20/h2-16H,17H2,1H3,(H,29,30)
InChIKeyZPLBAMYKLHRLRC-UHFFFAOYSA-N
XLogP8.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid
CID 58753663
2-(4-chloro-2-phenoxyphenoxy)propanoyl chloride
CID 154426140
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid
CID 100550322
2-(2,4-dichlorophenyl)sulfanylacetic acid
CID 24389
2-[4-[(3R)-3-[(3-benzoyl-5-chloro-2-pyridinyl)oxy]butoxy]-2-methylphenyl]sulfanylacetic acid
CID 11306290
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
(2,5-dichloro-3-phenoxyphenyl)-(4-phenoxyphenyl)methanone
CID 69006998
2-[6-chloro-3-methyl-4-(3-methyl-4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid
CID 143993026
1-(5-chloro-2-methoxyphenyl)-2-(2-methylphenyl)sulfanylethanone
CID 66095674
2-(3-phenoxyphenyl)sulfanylacetyl chloride
CID 102269426
2-(4-chloro-2-methylphenoxy)-N-(4-phenoxyphenyl)propanamide
CID 3624899
ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate
CID 143082747

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid (CID 11785199) is 2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid is Cc1cc(Oc2cccc(Oc3ccc(Cl)cc3Oc3ccccc3)c2)ccc1SCC(=O)O.
What is the InChIKey of 2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid?
The InChIKey is ZPLBAMYKLHRLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClO5S/c1-18-14-23(11-13-26(18)34-17-27(29)30)31-21-8-5-9-22(16-21)33-24-12-10-19(28)15-25(24)32-20-6-3-2-4-7-20/h2-16H,17H2,1H3,(H,29,30).
What are the key properties of 2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid?
2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid has a molecular weight of 492.98 g/mol, XLogP of 8.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid is sourced from PubChem (CID 11785199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).