butyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate

C15H28O6S — CID 71479275

IUPACbutyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate
SMILESCCCCOS(=O)(=O)C1(C[C@@H](O)COC2CCCCO2)CC1
InChIInChI=1S/C15H28O6S/c1-2-3-10-21-22(17,18)15(7-8-15)11-13(16)12-20-14-6-4-5-9-19-14/h13-14,16H,2-12H2,1H3/t13-,14?/m1/s1
InChIKeyIVHCYAFXPAUPNS-KWCCSABGSA-N
MW336.45 g/mol
LogP1.96
Rot. Bonds10

About butyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate

butyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate (PubChem CID 71479275) has the molecular formula C15H28O6S and a molecular weight of 336.45 g/mol. Its IUPAC name is butyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate.

Molecular Properties

Compound Namebutyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate
PubChem CID71479275
Molecular FormulaC15H28O6S
Molecular Weight336.45 g/mol
Exact Mass336.16
IUPAC Namebutyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate
SMILESCCCCOS(=O)(=O)C1(C[C@@H](O)COC2CCCCO2)CC1
InChIInChI=1S/C15H28O6S/c1-2-3-10-21-22(17,18)15(7-8-15)11-13(16)12-20-14-6-4-5-9-19-14/h13-14,16H,2-12H2,1H3/t13-,14?/m1/s1
InChIKeyIVHCYAFXPAUPNS-KWCCSABGSA-N
XLogP1.96
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

butyl 1-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonate
CID 174703961
2-octacosoxyoxane
CID 11214102
butyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate
CID 123979307
1,3-bis[4-(oxan-2-yloxy)butoxy]propan-2-ol
CID 171403121
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
2-(2-propylpentoxy)oxane
CID 175998246
(5R)-7-octyl-1-[(2R)-oxan-2-yl]oxypentadecan-5-ol
CID 125494842
2-[(2R)-2-methylpentoxy]oxane
CID 57327472
(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one
CID 11622725
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
1-(oxan-2-yloxy)dec-2-yn-4-ol
CID 10944981
2-(2,3,3-trimethylbutoxy)oxane
CID 145356481

Frequently Asked Questions

What is the IUPAC name of butyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate?
The IUPAC name of butyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate (CID 71479275) is butyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate.
What is the SMILES notation for butyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate?
The canonical SMILES for butyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate is CCCCOS(=O)(=O)C1(C[C@@H](O)COC2CCCCO2)CC1.
What is the InChIKey of butyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate?
The InChIKey is IVHCYAFXPAUPNS-KWCCSABGSA-N. The full InChI is InChI=1S/C15H28O6S/c1-2-3-10-21-22(17,18)15(7-8-15)11-13(16)12-20-14-6-4-5-9-19-14/h13-14,16H,2-12H2,1H3/t13-,14?/m1/s1.
What are the key properties of butyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate?
butyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate has a molecular weight of 336.45 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate is sourced from PubChem (CID 71479275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).