2-nitroethanesulfonyl chloride

C2H4ClNO4S — CID 22946839

IUPAC2-nitroethanesulfonyl chloride
SMILESO=[N+]([O-])CCS(=O)(=O)Cl
InChIInChI=1S/C2H4ClNO4S/c3-9(7,8)2-1-4(5)6/h1-2H2
InChIKeyFEKOETYNDSDXCS-UHFFFAOYSA-N
MW173.58 g/mol
LogP-0.17
Rot. Bonds3

About 2-nitroethanesulfonyl chloride

2-nitroethanesulfonyl chloride (PubChem CID 22946839) has the molecular formula C2H4ClNO4S and a molecular weight of 173.58 g/mol. Its IUPAC name is 2-nitroethanesulfonyl chloride.

Molecular Properties

Compound Name2-nitroethanesulfonyl chloride
PubChem CID22946839
Molecular FormulaC2H4ClNO4S
Molecular Weight173.58 g/mol
Exact Mass172.95
IUPAC Name2-nitroethanesulfonyl chloride
SMILESO=[N+]([O-])CCS(=O)(=O)Cl
InChIInChI=1S/C2H4ClNO4S/c3-9(7,8)2-1-4(5)6/h1-2H2
InChIKeyFEKOETYNDSDXCS-UHFFFAOYSA-N
XLogP-0.17
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.58
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitroethanesulfonyl chloride?
The IUPAC name of 2-nitroethanesulfonyl chloride (CID 22946839) is 2-nitroethanesulfonyl chloride.
What is the SMILES notation for 2-nitroethanesulfonyl chloride?
The canonical SMILES for 2-nitroethanesulfonyl chloride is O=[N+]([O-])CCS(=O)(=O)Cl.
What is the InChIKey of 2-nitroethanesulfonyl chloride?
The InChIKey is FEKOETYNDSDXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4ClNO4S/c3-9(7,8)2-1-4(5)6/h1-2H2.
What are the key properties of 2-nitroethanesulfonyl chloride?
2-nitroethanesulfonyl chloride has a molecular weight of 173.58 g/mol, XLogP of -0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroethanesulfonyl chloride is sourced from PubChem (CID 22946839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).