3-methylbutyl ethanesulfonate

C7H16O3S — CID 139845432

IUPAC3-methylbutyl ethanesulfonate
SMILESCCS(=O)(=O)OCCC(C)C
InChIInChI=1S/C7H16O3S/c1-4-11(8,9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeySHKDCBYDWTXTGY-UHFFFAOYSA-N
MW180.27 g/mol
LogP1.40
Rot. Bonds5

About 3-methylbutyl ethanesulfonate

3-methylbutyl ethanesulfonate (PubChem CID 139845432) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 3-methylbutyl ethanesulfonate.

Molecular Properties

Compound Name3-methylbutyl ethanesulfonate
PubChem CID139845432
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name3-methylbutyl ethanesulfonate
SMILESCCS(=O)(=O)OCCC(C)C
InChIInChI=1S/C7H16O3S/c1-4-11(8,9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeySHKDCBYDWTXTGY-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.40
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

3-(3-methylbutoxy)propyl ethanesulfonate
CID 139845315
3-methylbutyl 2-(3-methylbutoxysulfonyl)acetate
CID 90416146
3-ethylsulfonyloxypropyl ethanesulfonate
CID 87127972
methoxy 3-methylbutyl sulfate
CID 175102300
barium(2+);hydride;hydroxy-(3-methylbutoxy)-oxo-sulfanylidene-λ6-sulfane
CID 173237686
6-methylheptyl 6-methylheptane-1-sulfonate
CID 87243224
pentyl ethanesulfonate
CID 19609002
ethane-1,2-diol;ethene;ethoxyethane;3-methylbutyl hydrogen sulfate
CID 173151092
2-ethylsulfanylethyl ethanesulfonate
CID 139906268
3,7-dimethyloctyl methanesulfonate
CID 77230634
2-(2-butoxyethoxy)ethyl ethanesulfonate
CID 139845349
3-ethylsulfonyloxypropane-1-sulfonic acid
CID 123376952

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl ethanesulfonate?
The IUPAC name of 3-methylbutyl ethanesulfonate (CID 139845432) is 3-methylbutyl ethanesulfonate.
What is the SMILES notation for 3-methylbutyl ethanesulfonate?
The canonical SMILES for 3-methylbutyl ethanesulfonate is CCS(=O)(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl ethanesulfonate?
The InChIKey is SHKDCBYDWTXTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-4-11(8,9)10-6-5-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 3-methylbutyl ethanesulfonate?
3-methylbutyl ethanesulfonate has a molecular weight of 180.27 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl ethanesulfonate is sourced from PubChem (CID 139845432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).