butyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate

C11H22O5S — CID 123979307

IUPACbutyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate
SMILESCCCCOS(=O)(=O)C1(CC(CO)OC)CC1
InChIInChI=1S/C11H22O5S/c1-3-4-7-16-17(13,14)11(5-6-11)8-10(9-12)15-2/h10,12H,3-9H2,1-2H3
InChIKeyXQIVVXWBBRHVSD-UHFFFAOYSA-N
MW266.36 g/mol
LogP1.06
Rot. Bonds9

About butyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate

butyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate (PubChem CID 123979307) has the molecular formula C11H22O5S and a molecular weight of 266.36 g/mol. Its IUPAC name is butyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate.

Molecular Properties

Compound Namebutyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate
PubChem CID123979307
Molecular FormulaC11H22O5S
Molecular Weight266.36 g/mol
Exact Mass266.12
IUPAC Namebutyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate
SMILESCCCCOS(=O)(=O)C1(CC(CO)OC)CC1
InChIInChI=1S/C11H22O5S/c1-3-4-7-16-17(13,14)11(5-6-11)8-10(9-12)15-2/h10,12H,3-9H2,1-2H3
InChIKeyXQIVVXWBBRHVSD-UHFFFAOYSA-N
XLogP1.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 1-[(2S)-2-hydroxypropyl]cyclopropane-1-sulfonate
CID 174703961
2-methoxyhexan-1-ol
CID 12754599
butyl hydrogen sulfate;phosphane
CID 173112718
butyl 1-[(2R)-2-hydroxy-3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfonate
CID 71479275
butyl hydrogen sulfate;hydrazine
CID 88762415
butyl hydrogen sulfate;heptane
CID 175360663
acetic acid;2-methoxyhexan-1-ol
CID 71318556
methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol
CID 71407762
butyl hydrogen sulfate;ethoxyethane
CID 89261917
1-aminoethane-1,2-diol;dodecyl hydrogen sulfate
CID 87302061
2-butylperoxypropane-1,3-diol
CID 87926197
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197

Frequently Asked Questions

What is the IUPAC name of butyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate?
The IUPAC name of butyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate (CID 123979307) is butyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate.
What is the SMILES notation for butyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate?
The canonical SMILES for butyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate is CCCCOS(=O)(=O)C1(CC(CO)OC)CC1.
What is the InChIKey of butyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate?
The InChIKey is XQIVVXWBBRHVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O5S/c1-3-4-7-16-17(13,14)11(5-6-11)8-10(9-12)15-2/h10,12H,3-9H2,1-2H3.
What are the key properties of butyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate?
butyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate has a molecular weight of 266.36 g/mol, XLogP of 1.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(3-hydroxy-2-methoxypropyl)cyclopropane-1-sulfonate is sourced from PubChem (CID 123979307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).