(2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid

C21H17ClO3S — CID 100551618

IUPAC(2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1Oc1ccccc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClO3S/c22-16-10-12-18(13-11-16)26-20(21(23)24)14-15-6-4-5-9-19(15)25-17-7-2-1-3-8-17/h1-13,20H,14H2,(H,23,24)/t20-/m1/s1
InChIKeyIPROHKUUOXBDRK-HXUWFJFHSA-N
MW384.88 g/mol
LogP5.92
Rot. Bonds7

About (2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid

(2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid (PubChem CID 100551618) has the molecular formula C21H17ClO3S and a molecular weight of 384.88 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid
PubChem CID100551618
Molecular FormulaC21H17ClO3S
Molecular Weight384.88 g/mol
Exact Mass384.06
IUPAC Name(2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1Oc1ccccc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClO3S/c22-16-10-12-18(13-11-16)26-20(21(23)24)14-15-6-4-5-9-19(15)25-17-7-2-1-3-8-17/h1-13,20H,14H2,(H,23,24)/t20-/m1/s1
InChIKeyIPROHKUUOXBDRK-HXUWFJFHSA-N
XLogP5.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.88
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid (CID 100551618) is (2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid is O=C(O)[C@@H](Cc1ccccc1Oc1ccccc1)Sc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid?
The InChIKey is IPROHKUUOXBDRK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17ClO3S/c22-16-10-12-18(13-11-16)26-20(21(23)24)14-15-6-4-5-9-19(15)25-17-7-2-1-3-8-17/h1-13,20H,14H2,(H,23,24)/t20-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid?
(2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid has a molecular weight of 384.88 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)sulfanyl-3-(2-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 100551618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).