(2-chloro-2-hydroxyethyl) hydrogen sulfate

C2H5ClO5S — CID 174412546

IUPAC(2-chloro-2-hydroxyethyl) hydrogen sulfate
SMILESO=S(=O)(O)OCC(O)Cl
InChIInChI=1S/C2H5ClO5S/c3-2(4)1-8-9(5,6)7/h2,4H,1H2,(H,5,6,7)
InChIKeyNTMBGQOCOJBELR-UHFFFAOYSA-N
MW176.58 g/mol
LogP-0.64
Rot. Bonds3

About (2-chloro-2-hydroxyethyl) hydrogen sulfate

(2-chloro-2-hydroxyethyl) hydrogen sulfate (PubChem CID 174412546) has the molecular formula C2H5ClO5S and a molecular weight of 176.58 g/mol. Its IUPAC name is (2-chloro-2-hydroxyethyl) hydrogen sulfate.

Molecular Properties

Compound Name(2-chloro-2-hydroxyethyl) hydrogen sulfate
PubChem CID174412546
Molecular FormulaC2H5ClO5S
Molecular Weight176.58 g/mol
Exact Mass175.95
IUPAC Name(2-chloro-2-hydroxyethyl) hydrogen sulfate
SMILESO=S(=O)(O)OCC(O)Cl
InChIInChI=1S/C2H5ClO5S/c3-2(4)1-8-9(5,6)7/h2,4H,1H2,(H,5,6,7)
InChIKeyNTMBGQOCOJBELR-UHFFFAOYSA-N
XLogP-0.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.58
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-2-hydroxyethyl) hydrogen sulfate?
The IUPAC name of (2-chloro-2-hydroxyethyl) hydrogen sulfate (CID 174412546) is (2-chloro-2-hydroxyethyl) hydrogen sulfate.
What is the SMILES notation for (2-chloro-2-hydroxyethyl) hydrogen sulfate?
The canonical SMILES for (2-chloro-2-hydroxyethyl) hydrogen sulfate is O=S(=O)(O)OCC(O)Cl.
What is the InChIKey of (2-chloro-2-hydroxyethyl) hydrogen sulfate?
The InChIKey is NTMBGQOCOJBELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5ClO5S/c3-2(4)1-8-9(5,6)7/h2,4H,1H2,(H,5,6,7).
What are the key properties of (2-chloro-2-hydroxyethyl) hydrogen sulfate?
(2-chloro-2-hydroxyethyl) hydrogen sulfate has a molecular weight of 176.58 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-2-hydroxyethyl) hydrogen sulfate is sourced from PubChem (CID 174412546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).