(2-chloro-1-hydroxyethoxy)methanesulfonate

C3H6ClO5S- — CID 21362396

IUPAC(2-chloro-1-hydroxyethoxy)methanesulfonate
SMILESO=S(=O)([O-])COC(O)CCl
InChIInChI=1S/C3H7ClO5S/c4-1-3(5)9-2-10(6,7)8/h3,5H,1-2H2,(H,6,7,8)/p-1
InChIKeyAFDSOYZIDDKSIQ-UHFFFAOYSA-M
MW189.60 g/mol
LogP-0.94
Rot. Bonds4

About (2-chloro-1-hydroxyethoxy)methanesulfonate

(2-chloro-1-hydroxyethoxy)methanesulfonate (PubChem CID 21362396) has the molecular formula C3H6ClO5S- and a molecular weight of 189.60 g/mol. Its IUPAC name is (2-chloro-1-hydroxyethoxy)methanesulfonate.

Molecular Properties

Compound Name(2-chloro-1-hydroxyethoxy)methanesulfonate
PubChem CID21362396
Molecular FormulaC3H6ClO5S-
Molecular Weight189.60 g/mol
Exact Mass188.96
IUPAC Name(2-chloro-1-hydroxyethoxy)methanesulfonate
SMILESO=S(=O)([O-])COC(O)CCl
InChIInChI=1S/C3H7ClO5S/c4-1-3(5)9-2-10(6,7)8/h3,5H,1-2H2,(H,6,7,8)/p-1
InChIKeyAFDSOYZIDDKSIQ-UHFFFAOYSA-M
XLogP-0.94
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.60
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-1-hydroxyethoxy)methyl-oxidooxyphosphinous acid
CID 21362392
calcium chloromethanesulfonate
CID 88795152
sodium 2-(chloromethyl)-3-hydroxy-3-oxopropane-1-sulfonate
CID 176908289
sodium 3-hydroxy-3-prop-2-enoxypropane-1-sulfonate
CID 87510580
azanium 3-hydroxy-3-propoxypropane-1-sulfonate
CID 141430507
(3-chloro-2-hydroxypropyl) nitrate
CID 10931674
4-chloro-1-hydroxybutane-1-sulfonate
CID 74524095
cyclohexylmethylsulfonyloxymethanesulfonate
CID 156663582
1,2-Propanediol, 3-chloro-, 1-(hydrogen sulfate), sodium salt (1:1)
CID 170846619
[(2R,3R)-1,4-dichloro-3-hydroxybutan-2-yl] hydrogen sulfate
CID 142645299
(1R,4S)-1,4-dihydroxybutane-1,4-disulfonate
CID 7168203
cesium hydroxy sulfate
CID 161129276

Frequently Asked Questions

What is the IUPAC name of (2-chloro-1-hydroxyethoxy)methanesulfonate?
The IUPAC name of (2-chloro-1-hydroxyethoxy)methanesulfonate (CID 21362396) is (2-chloro-1-hydroxyethoxy)methanesulfonate.
What is the SMILES notation for (2-chloro-1-hydroxyethoxy)methanesulfonate?
The canonical SMILES for (2-chloro-1-hydroxyethoxy)methanesulfonate is O=S(=O)([O-])COC(O)CCl.
What is the InChIKey of (2-chloro-1-hydroxyethoxy)methanesulfonate?
The InChIKey is AFDSOYZIDDKSIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7ClO5S/c4-1-3(5)9-2-10(6,7)8/h3,5H,1-2H2,(H,6,7,8)/p-1.
What are the key properties of (2-chloro-1-hydroxyethoxy)methanesulfonate?
(2-chloro-1-hydroxyethoxy)methanesulfonate has a molecular weight of 189.60 g/mol, XLogP of -0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1-hydroxyethoxy)methanesulfonate is sourced from PubChem (CID 21362396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).