[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate

C16H16F2O5S — CID 71817344

IUPAC[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)COc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H16F2O5S/c1-11-2-5-14(6-3-11)24(20,21)23-10-12(19)9-22-13-4-7-15(17)16(18)8-13/h2-8,12,19H,9-10H2,1H3/t12-/m0/s1
InChIKeyUNYCFCFIBMGKMB-LBPRGKRZSA-N
MW358.36 g/mol
LogP2.42
Rot. Bonds7

About [(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate

[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 71817344) has the molecular formula C16H16F2O5S and a molecular weight of 358.36 g/mol. Its IUPAC name is [(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate
PubChem CID71817344
Molecular FormulaC16H16F2O5S
Molecular Weight358.36 g/mol
Exact Mass358.07
IUPAC Name[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)COc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H16F2O5S/c1-11-2-5-14(6-3-11)24(20,21)23-10-12(19)9-22-13-4-7-15(17)16(18)8-13/h2-8,12,19H,9-10H2,1H3/t12-/m0/s1
InChIKeyUNYCFCFIBMGKMB-LBPRGKRZSA-N
XLogP2.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 118276750
[(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 122417198
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
2-hydroxybutyl 4-methylbenzenesulfonate;4-methylbenzenesulfonyl chloride;propane-1,2,3-triol
CID 158231290
1-[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-one
CID 71605093

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 71817344) is [(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)COc2ccc(F)c(F)c2)cc1.
What is the InChIKey of [(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate?
The InChIKey is UNYCFCFIBMGKMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16F2O5S/c1-11-2-5-14(6-3-11)24(20,21)23-10-12(19)9-22-13-4-7-15(17)16(18)8-13/h2-8,12,19H,9-10H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate?
[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 358.36 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 71817344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).