propan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate

C23H30O5S — CID 86674673

IUPACpropan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate
SMILESCC(C)OS(=O)(=O)C1(C[C@H](COCc2ccccc2)OCc2ccccc2)CC1
InChIInChI=1S/C23H30O5S/c1-19(2)28-29(24,25)23(13-14-23)15-22(27-17-21-11-7-4-8-12-21)18-26-16-20-9-5-3-6-10-20/h3-12,19,22H,13-18H2,1-2H3/t22-/m1/s1
InChIKeyPROZKBHQJSOWFC-JOCHJYFZSA-N
MW418.56 g/mol
LogP4.47
Rot. Bonds12

About propan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate

propan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate (PubChem CID 86674673) has the molecular formula C23H30O5S and a molecular weight of 418.56 g/mol. Its IUPAC name is propan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate.

Molecular Properties

Compound Namepropan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate
PubChem CID86674673
Molecular FormulaC23H30O5S
Molecular Weight418.56 g/mol
Exact Mass418.18
IUPAC Namepropan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate
SMILESCC(C)OS(=O)(=O)C1(C[C@H](COCc2ccccc2)OCc2ccccc2)CC1
InChIInChI=1S/C23H30O5S/c1-19(2)28-29(24,25)23(13-14-23)15-22(27-17-21-11-7-4-8-12-21)18-26-16-20-9-5-3-6-10-20/h3-12,19,22H,13-18H2,1-2H3/t22-/m1/s1
InChIKeyPROZKBHQJSOWFC-JOCHJYFZSA-N
XLogP4.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonic acid
CID 86674672
[1-[2,3-bis(phenylmethoxy)propoxymethoxy]-3-phenylmethoxypropan-2-yl]oxymethylbenzene
CID 57272060
(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147
[1-[1-(methoxymethyl)cyclopropyl]sulfonylcyclopropyl]methoxymethylbenzene
CID 146442043
1-(1-propan-2-ylcyclopropyl)butan-2-yloxymethylbenzene
CID 91011115
(1-ethoxy-4-methylpentan-2-yl)oxymethylbenzene
CID 155015010
2,2-di(propan-2-yloxy)ethoxymethylbenzene
CID 102410390
[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
CID 102509147
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(1-phenylmethoxy-3-trityloxypropan-2-yl) methanesulfonate
CID 86650226
[3-[1-(bromomethyl)cyclopent-3-en-1-yl]-2-methylpropoxy]methylbenzene
CID 165447178
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate?
The IUPAC name of propan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate (CID 86674673) is propan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate.
What is the SMILES notation for propan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate?
The canonical SMILES for propan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate is CC(C)OS(=O)(=O)C1(C[C@H](COCc2ccccc2)OCc2ccccc2)CC1.
What is the InChIKey of propan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate?
The InChIKey is PROZKBHQJSOWFC-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30O5S/c1-19(2)28-29(24,25)23(13-14-23)15-22(27-17-21-11-7-4-8-12-21)18-26-16-20-9-5-3-6-10-20/h3-12,19,22H,13-18H2,1-2H3/t22-/m1/s1.
What are the key properties of propan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate?
propan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate has a molecular weight of 418.56 g/mol, XLogP of 4.47, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonate is sourced from PubChem (CID 86674673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).