methyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate

C6H12O4S — CID 175006983

IUPACmethyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate
SMILESCOS(=O)(=O)CC1(CO)CC1
InChIInChI=1S/C6H12O4S/c1-10-11(8,9)5-6(4-7)2-3-6/h7H,2-5H2,1H3
InChIKeyJXNWAARQCYBZBM-UHFFFAOYSA-N
MW180.22 g/mol
LogP-0.26
Rot. Bonds4

About methyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate

methyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate (PubChem CID 175006983) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is methyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate.

Molecular Properties

Compound Namemethyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate
PubChem CID175006983
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Namemethyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate
SMILESCOS(=O)(=O)CC1(CO)CC1
InChIInChI=1S/C6H12O4S/c1-10-11(8,9)5-6(4-7)2-3-6/h7H,2-5H2,1H3
InChIKeyJXNWAARQCYBZBM-UHFFFAOYSA-N
XLogP-0.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl [1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanesulfonate
CID 175541314
methyl (1-methylsulfonylcyclopropyl)methanesulfonate
CID 175192040
methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]acetate
CID 115455371
methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]propanoate
CID 115455438
2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443321
(1-propylcyclopropyl)methanol
CID 66026334
[(3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentyl]methanol
CID 99997590
[1-[(tert-butylsulfamoylamino)methyl]cyclopropyl]methanol
CID 114809734
[4-(methoxymethyl)dithiolan-4-yl]methanol
CID 18469812
[1-(trideuteriomethoxymethyl)cyclopropyl]methanol
CID 171784533
[1-[[[1-(hydroxymethyl)cyclopropyl]methylperoxy-methylphosphoryl]peroxymethyl]cyclopropyl]methanol
CID 87585280
[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanol
CID 59000904

Frequently Asked Questions

What is the IUPAC name of methyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate?
The IUPAC name of methyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate (CID 175006983) is methyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate.
What is the SMILES notation for methyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate?
The canonical SMILES for methyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate is COS(=O)(=O)CC1(CO)CC1.
What is the InChIKey of methyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate?
The InChIKey is JXNWAARQCYBZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-10-11(8,9)5-6(4-7)2-3-6/h7H,2-5H2,1H3.
What are the key properties of methyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate?
methyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate has a molecular weight of 180.22 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [1-(hydroxymethyl)cyclopropyl]methanesulfonate is sourced from PubChem (CID 175006983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).