2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid

C21H16Cl2O4S — CID 10137824

IUPAC2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid
SMILESO=C(O)C(Sc1ccc(OCc2c(Cl)ccc(O)c2Cl)cc1)c1ccccc1
InChIInChI=1S/C21H16Cl2O4S/c22-17-10-11-18(24)19(23)16(17)12-27-14-6-8-15(9-7-14)28-20(21(25)26)13-4-2-1-3-5-13/h1-11,20,24H,12H2,(H,25,26)
InChIKeyITTTYCMOGBGAKA-UHFFFAOYSA-N
MW435.33 g/mol
LogP6.20
Rot. Bonds7

About 2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid

2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid (PubChem CID 10137824) has the molecular formula C21H16Cl2O4S and a molecular weight of 435.33 g/mol. Its IUPAC name is 2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid
PubChem CID10137824
Molecular FormulaC21H16Cl2O4S
Molecular Weight435.33 g/mol
Exact Mass434.01
IUPAC Name2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid
SMILESO=C(O)C(Sc1ccc(OCc2c(Cl)ccc(O)c2Cl)cc1)c1ccccc1
InChIInChI=1S/C21H16Cl2O4S/c22-17-10-11-18(24)19(23)16(17)12-27-14-6-8-15(9-7-14)28-20(21(25)26)13-4-2-1-3-5-13/h1-11,20,24H,12H2,(H,25,26)
InChIKeyITTTYCMOGBGAKA-UHFFFAOYSA-N
XLogP6.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid (CID 10137824) is 2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid is O=C(O)C(Sc1ccc(OCc2c(Cl)ccc(O)c2Cl)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid?
The InChIKey is ITTTYCMOGBGAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2O4S/c22-17-10-11-18(24)19(23)16(17)12-27-14-6-8-15(9-7-14)28-20(21(25)26)13-4-2-1-3-5-13/h1-11,20,24H,12H2,(H,25,26).
What are the key properties of 2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid?
2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid has a molecular weight of 435.33 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,6-dichloro-3-hydroxyphenyl)methoxy]phenyl]sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 10137824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).