3-(2-chloroethoxy)propane-1-sulfonate

C5H10ClO4S- — CID 4110218

IUPAC3-(2-chloroethoxy)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOCCCl
InChIInChI=1S/C5H11ClO4S/c6-2-4-10-3-1-5-11(7,8)9/h1-5H2,(H,7,8,9)/p-1
InChIKeyHRMXRAQWOAJLEQ-UHFFFAOYSA-M
MW201.65 g/mol
LogP0.18
Rot. Bonds6

About 3-(2-chloroethoxy)propane-1-sulfonate

3-(2-chloroethoxy)propane-1-sulfonate (PubChem CID 4110218) has the molecular formula C5H10ClO4S- and a molecular weight of 201.65 g/mol. Its IUPAC name is 3-(2-chloroethoxy)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2-chloroethoxy)propane-1-sulfonate
PubChem CID4110218
Molecular FormulaC5H10ClO4S-
Molecular Weight201.65 g/mol
Exact Mass201.00
IUPAC Name3-(2-chloroethoxy)propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOCCCl
InChIInChI=1S/C5H11ClO4S/c6-2-4-10-3-1-5-11(7,8)9/h1-5H2,(H,7,8,9)/p-1
InChIKeyHRMXRAQWOAJLEQ-UHFFFAOYSA-M
XLogP0.18
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Chloroethyl ethanesulfonate
CID 242086
2-(2-Chloroethoxy)ethane-1-sulfonyl chloride
CID 55280305
2-(2-Chloroethoxy)ethane-1-sulfonyl fluoride
CID 165899431
3-(2-Chloroethoxy)propane-1-sulfonic acid
CID 2780159
1-(2-Chloroethoxy)ethanesulfonic acid
CID 20454170
2-(2-Chloroethoxy)ethanesulfonic acid
CID 56637481
2-Chloro-1-methoxypropane-1-sulfonic acid
CID 57134911
Sodium 1-(2-chloroethoxy)ethanesulfonate
CID 86739133
Sodium 2-chloroethoxyethyl sulphonate
CID 88698212
Sodium;1-chloro-2-methoxyethane;2-methoxyethanesulfonate
CID 161566250
Sodium;2-(2-chloroethoxy)ethanesulfonic acid;hydride
CID 173418505
2-Chloroethyl cyclopropanesulfonate
CID 174799669

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethoxy)propane-1-sulfonate?
The IUPAC name of 3-(2-chloroethoxy)propane-1-sulfonate (CID 4110218) is 3-(2-chloroethoxy)propane-1-sulfonate.
What is the SMILES notation for 3-(2-chloroethoxy)propane-1-sulfonate?
The canonical SMILES for 3-(2-chloroethoxy)propane-1-sulfonate is O=S(=O)([O-])CCCOCCCl.
What is the InChIKey of 3-(2-chloroethoxy)propane-1-sulfonate?
The InChIKey is HRMXRAQWOAJLEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11ClO4S/c6-2-4-10-3-1-5-11(7,8)9/h1-5H2,(H,7,8,9)/p-1.
What are the key properties of 3-(2-chloroethoxy)propane-1-sulfonate?
3-(2-chloroethoxy)propane-1-sulfonate has a molecular weight of 201.65 g/mol, XLogP of 0.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethoxy)propane-1-sulfonate is sourced from PubChem (CID 4110218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).