1-cyclopropylethyl ethanesulfonate

C7H14O3S — CID 89440210

IUPAC1-cyclopropylethyl ethanesulfonate
SMILESCCS(=O)(=O)OC(C)C1CC1
InChIInChI=1S/C7H14O3S/c1-3-11(8,9)10-6(2)7-4-5-7/h6-7H,3-5H2,1-2H3
InChIKeyDIWPEVVFOIEIKP-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.15
Rot. Bonds4

About 1-cyclopropylethyl ethanesulfonate

1-cyclopropylethyl ethanesulfonate (PubChem CID 89440210) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 1-cyclopropylethyl ethanesulfonate.

Molecular Properties

Compound Name1-cyclopropylethyl ethanesulfonate
PubChem CID89440210
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name1-cyclopropylethyl ethanesulfonate
SMILESCCS(=O)(=O)OC(C)C1CC1
InChIInChI=1S/C7H14O3S/c1-3-11(8,9)10-6(2)7-4-5-7/h6-7H,3-5H2,1-2H3
InChIKeyDIWPEVVFOIEIKP-UHFFFAOYSA-N
XLogP1.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclopropyl-2-methoxyethane-1-sulfonyl chloride
CID 105451878
2-Cyclopropyl-2-ethoxyethane-1-sulfonyl chloride
CID 131302460
4-Hydroxy-2-methyl-1-pentanesulfonic acid sultone
CID 88890246
2-Cyclopropyl-2-ethoxyethane-1-sulfonyl fluoride
CID 165459796
2-Cyclopropyl-2-methoxyethane-1-sulfonyl fluoride
CID 165869117
Isopropyl cyclopropanesulfonate
CID 10241129
1-Cyclopropylpropyl methanesulfonate
CID 20554489
3-(2-Methylpropyl)oxathiirane 2,2-dioxide
CID 54365628
(2-Methylcyclopropyl) methanesulfonate
CID 57788510
[(1R,2R)-2-methylcyclopropyl] methanesulfonate
CID 58208817
[(1S,2R)-2-methylcyclopropyl] methanesulfonate
CID 58208879
3,4,5-Trimethyloxathiolane 2,2-dioxide
CID 58730063

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl ethanesulfonate?
The IUPAC name of 1-cyclopropylethyl ethanesulfonate (CID 89440210) is 1-cyclopropylethyl ethanesulfonate.
What is the SMILES notation for 1-cyclopropylethyl ethanesulfonate?
The canonical SMILES for 1-cyclopropylethyl ethanesulfonate is CCS(=O)(=O)OC(C)C1CC1.
What is the InChIKey of 1-cyclopropylethyl ethanesulfonate?
The InChIKey is DIWPEVVFOIEIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-11(8,9)10-6(2)7-4-5-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-cyclopropylethyl ethanesulfonate?
1-cyclopropylethyl ethanesulfonate has a molecular weight of 178.25 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl ethanesulfonate is sourced from PubChem (CID 89440210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).