[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate

C20H25ClO6S — CID 87551567

IUPAC[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)CO[C@@H](CCl)COCc2ccccc2)cc1
InChIInChI=1S/C20H25ClO6S/c1-16-7-9-20(10-8-16)28(23,24)27-14-18(22)13-26-19(11-21)15-25-12-17-5-3-2-4-6-17/h2-10,18-19,22H,11-15H2,1H3/t18-,19+/m1/s1
InChIKeyNCDDFWDZVXEQTQ-MOPGFXCFSA-N
MW428.93 g/mol
LogP2.90
Rot. Bonds12

About [(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate

[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 87551567) has the molecular formula C20H25ClO6S and a molecular weight of 428.93 g/mol. Its IUPAC name is [(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
PubChem CID87551567
Molecular FormulaC20H25ClO6S
Molecular Weight428.93 g/mol
Exact Mass428.11
IUPAC Name[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)CO[C@@H](CCl)COCc2ccccc2)cc1
InChIInChI=1S/C20H25ClO6S/c1-16-7-9-20(10-8-16)28(23,24)27-14-18(22)13-26-19(11-21)15-25-12-17-5-3-2-4-6-17/h2-10,18-19,22H,11-15H2,1H3/t18-,19+/m1/s1
InChIKeyNCDDFWDZVXEQTQ-MOPGFXCFSA-N
XLogP2.90
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.93
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
CID 90411478
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
[(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate
CID 10874868
[3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 86599063
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866
[(3R,5R)-3-hydroxy-5-phenylmethoxyhexyl] 4-methylbenzenesulfonate
CID 11783781

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 87551567) is [(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)CO[C@@H](CCl)COCc2ccccc2)cc1.
What is the InChIKey of [(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
The InChIKey is NCDDFWDZVXEQTQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H25ClO6S/c1-16-7-9-20(10-8-16)28(23,24)27-14-18(22)13-26-19(11-21)15-25-12-17-5-3-2-4-6-17/h2-10,18-19,22H,11-15H2,1H3/t18-,19+/m1/s1.
What are the key properties of [(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 428.93 g/mol, XLogP of 2.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87551567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).