[(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate

C23H21Cl2FO5S — CID 58646946

IUPAC[(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCOc1c(C[C@H](O)COS(=O)(=O)c2ccc(C)cc2)cc(F)cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2FO5S/c1-14-6-8-18(9-7-14)32(28,29)31-13-17(27)11-15-10-16(26)12-19(23(15)30-2)22-20(24)4-3-5-21(22)25/h3-10,12,17,27H,11,13H2,1-2H3/t17-/m0/s1
InChIKeyGPHXBAGCJJWQEF-KRWDZBQOSA-N
MW499.39 g/mol
LogP5.43
Rot. Bonds8

About [(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate

[(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 58646946) has the molecular formula C23H21Cl2FO5S and a molecular weight of 499.39 g/mol. Its IUPAC name is [(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate
PubChem CID58646946
Molecular FormulaC23H21Cl2FO5S
Molecular Weight499.39 g/mol
Exact Mass498.05
IUPAC Name[(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCOc1c(C[C@H](O)COS(=O)(=O)c2ccc(C)cc2)cc(F)cc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2FO5S/c1-14-6-8-18(9-7-14)32(28,29)31-13-17(27)11-15-10-16(26)12-19(23(15)30-2)22-20(24)4-3-5-21(22)25/h3-10,12,17,27H,11,13H2,1-2H3/t17-/m0/s1
InChIKeyGPHXBAGCJJWQEF-KRWDZBQOSA-N
XLogP5.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 58646946) is [(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate is COc1c(C[C@H](O)COS(=O)(=O)c2ccc(C)cc2)cc(F)cc1-c1c(Cl)cccc1Cl.
What is the InChIKey of [(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate?
The InChIKey is GPHXBAGCJJWQEF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21Cl2FO5S/c1-14-6-8-18(9-7-14)32(28,29)31-13-17(27)11-15-10-16(26)12-19(23(15)30-2)22-20(24)4-3-5-21(22)25/h3-10,12,17,27H,11,13H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate?
[(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 499.39 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[3-(2,6-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 58646946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).