sodium 2-chloroethoxysulfonylmethanesulfonate

C3H6ClNaO6S2 — CID 90661210

IUPACsodium 2-chloroethoxysulfonylmethanesulfonate
SMILESO=S(=O)([O-])CS(=O)(=O)OCCCl.[Na+]
InChIInChI=1S/C3H7ClO6S2.Na/c4-1-2-10-12(8,9)3-11(5,6)7;/h1-3H2,(H,5,6,7);/q;+1/p-1
InChIKeySKFQNRCFLUFKQX-UHFFFAOYSA-M
MW260.65 g/mol
LogP-3.92
Rot. Bonds5

About sodium 2-chloroethoxysulfonylmethanesulfonate

sodium 2-chloroethoxysulfonylmethanesulfonate (PubChem CID 90661210) has the molecular formula C3H6ClNaO6S2 and a molecular weight of 260.65 g/mol. Its IUPAC name is sodium 2-chloroethoxysulfonylmethanesulfonate.

Molecular Properties

Compound Namesodium 2-chloroethoxysulfonylmethanesulfonate
PubChem CID90661210
Molecular FormulaC3H6ClNaO6S2
Molecular Weight260.65 g/mol
Exact Mass259.92
IUPAC Namesodium 2-chloroethoxysulfonylmethanesulfonate
SMILESO=S(=O)([O-])CS(=O)(=O)OCCCl.[Na+]
InChIInChI=1S/C3H7ClO6S2.Na/c4-1-2-10-12(8,9)3-11(5,6)7;/h1-3H2,(H,5,6,7);/q;+1/p-1
InChIKeySKFQNRCFLUFKQX-UHFFFAOYSA-M
XLogP-3.92
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.65
LogP ≤ 5-3.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium methoxysulfonylmethanesulfonate
CID 172738720
2-(chlorosulfonylmethylsulfonyloxy)ethyl chlorosulfonylmethanesulfonate
CID 58773910
sodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane
CID 88653754
dialuminum;tris(methanedisulfonate)
CID 76967616
2-hydroxyethyl chloromethylsulfonylmethanesulfonate
CID 146292498
sodium 1-(2-chloroethoxy)ethanesulfonate
CID 86739133
2-chloroethyl cyclopropanesulfonate
CID 174799669
calcium chloromethanesulfonate
CID 88795152
sodium 4-methyldodecyl sulfate
CID 58340697
disodium;decane-1,10-disulfonate
CID 87519177
potassium 4-chlorobutane-1-sulfonate
CID 88775129
disodium bis(hexadecyl sulfate)
CID 10394875

Frequently Asked Questions

What is the IUPAC name of sodium 2-chloroethoxysulfonylmethanesulfonate?
The IUPAC name of sodium 2-chloroethoxysulfonylmethanesulfonate (CID 90661210) is sodium 2-chloroethoxysulfonylmethanesulfonate.
What is the SMILES notation for sodium 2-chloroethoxysulfonylmethanesulfonate?
The canonical SMILES for sodium 2-chloroethoxysulfonylmethanesulfonate is O=S(=O)([O-])CS(=O)(=O)OCCCl.[Na+].
What is the InChIKey of sodium 2-chloroethoxysulfonylmethanesulfonate?
The InChIKey is SKFQNRCFLUFKQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7ClO6S2.Na/c4-1-2-10-12(8,9)3-11(5,6)7;/h1-3H2,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 2-chloroethoxysulfonylmethanesulfonate?
sodium 2-chloroethoxysulfonylmethanesulfonate has a molecular weight of 260.65 g/mol, XLogP of -3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-chloroethoxysulfonylmethanesulfonate is sourced from PubChem (CID 90661210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).