butyl 2-chloroethanesulfonate

C6H13ClO3S — CID 12729681

IUPACbutyl 2-chloroethanesulfonate
SMILESCCCCOS(=O)(=O)CCCl
InChIInChI=1S/C6H13ClO3S/c1-2-3-5-10-11(8,9)6-4-7/h2-6H2,1H3
InChIKeyMJUZUVIKZAEUQX-UHFFFAOYSA-N
MW200.69 g/mol
LogP1.37
Rot. Bonds6

About butyl 2-chloroethanesulfonate

butyl 2-chloroethanesulfonate (PubChem CID 12729681) has the molecular formula C6H13ClO3S and a molecular weight of 200.69 g/mol. Its IUPAC name is butyl 2-chloroethanesulfonate.

Molecular Properties

Compound Namebutyl 2-chloroethanesulfonate
PubChem CID12729681
Molecular FormulaC6H13ClO3S
Molecular Weight200.69 g/mol
Exact Mass200.03
IUPAC Namebutyl 2-chloroethanesulfonate
SMILESCCCCOS(=O)(=O)CCCl
InChIInChI=1S/C6H13ClO3S/c1-2-3-5-10-11(8,9)6-4-7/h2-6H2,1H3
InChIKeyMJUZUVIKZAEUQX-UHFFFAOYSA-N
XLogP1.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-chloroethanesulfonate?
The IUPAC name of butyl 2-chloroethanesulfonate (CID 12729681) is butyl 2-chloroethanesulfonate.
What is the SMILES notation for butyl 2-chloroethanesulfonate?
The canonical SMILES for butyl 2-chloroethanesulfonate is CCCCOS(=O)(=O)CCCl.
What is the InChIKey of butyl 2-chloroethanesulfonate?
The InChIKey is MJUZUVIKZAEUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO3S/c1-2-3-5-10-11(8,9)6-4-7/h2-6H2,1H3.
What are the key properties of butyl 2-chloroethanesulfonate?
butyl 2-chloroethanesulfonate has a molecular weight of 200.69 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-chloroethanesulfonate is sourced from PubChem (CID 12729681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).