4-(2-methoxyethoxy)butane-1-sulfonate

C7H15O5S- — CID 59763053

IUPAC4-(2-methoxyethoxy)butane-1-sulfonate
SMILESCOCCOCCCCS(=O)(=O)[O-]
InChIInChI=1S/C7H16O5S/c1-11-5-6-12-4-2-3-7-13(8,9)10/h2-7H2,1H3,(H,8,9,10)/p-1
InChIKeyNLSUUSUHKYUXNC-UHFFFAOYSA-M
MW211.26 g/mol
LogP-0.03
Rot. Bonds8

About 4-(2-methoxyethoxy)butane-1-sulfonate

4-(2-methoxyethoxy)butane-1-sulfonate (PubChem CID 59763053) has the molecular formula C7H15O5S- and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)butane-1-sulfonate.

Molecular Properties

Compound Name4-(2-methoxyethoxy)butane-1-sulfonate
PubChem CID59763053
Molecular FormulaC7H15O5S-
Molecular Weight211.26 g/mol
Exact Mass211.06
IUPAC Name4-(2-methoxyethoxy)butane-1-sulfonate
SMILESCOCCOCCCCS(=O)(=O)[O-]
InChIInChI=1S/C7H16O5S/c1-11-5-6-12-4-2-3-7-13(8,9)10/h2-7H2,1H3,(H,8,9,10)/p-1
InChIKeyNLSUUSUHKYUXNC-UHFFFAOYSA-M
XLogP-0.03
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(2-methoxyethoxy)butane-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

4-Ethoxy-1-butanesulfonic acid
CID 407195
2-(2-Methoxyethoxy)ethane-1-sulfonyl chloride
CID 52983809
2-(2-(2-Methoxyethoxy)ethoxy)ethane-1-sulfonyl chloride
CID 64197959
2-Methoxyethyl ethanesulfonate
CID 246385
4-Ethoxybutane-1-sulfonylchloride
CID 64198863
2,3-Dimethoxypropane-1-sulfonyl chloride
CID 122164421
(2R)-2,3-dimethoxypropane-1-sulfonyl chloride
CID 125424529
(2S)-2,3-dimethoxypropane-1-sulfonyl chloride
CID 125424530
3-Butoxy-1-propanesulphonic acid
CID 57165991
Sodium 4-butoxybutane-1-sulfonate
CID 101396210
1-(2-Ethoxypropoxy)ethanesulfonyl fluoride
CID 88593195
Fluoro 2-(1-ethoxypropan-2-yloxy)ethanesulfonate
CID 140477262

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)butane-1-sulfonate?
The IUPAC name of 4-(2-methoxyethoxy)butane-1-sulfonate (CID 59763053) is 4-(2-methoxyethoxy)butane-1-sulfonate.
What is the SMILES notation for 4-(2-methoxyethoxy)butane-1-sulfonate?
The canonical SMILES for 4-(2-methoxyethoxy)butane-1-sulfonate is COCCOCCCCS(=O)(=O)[O-].
What is the InChIKey of 4-(2-methoxyethoxy)butane-1-sulfonate?
The InChIKey is NLSUUSUHKYUXNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16O5S/c1-11-5-6-12-4-2-3-7-13(8,9)10/h2-7H2,1H3,(H,8,9,10)/p-1.
What are the key properties of 4-(2-methoxyethoxy)butane-1-sulfonate?
4-(2-methoxyethoxy)butane-1-sulfonate has a molecular weight of 211.26 g/mol, XLogP of -0.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)butane-1-sulfonate is sourced from PubChem (CID 59763053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).