1-nitroethanesulfonyl chloride

C2H4ClNO4S — CID 55280033

IUPAC1-nitroethanesulfonyl chloride
SMILESCC([N+](=O)[O-])S(=O)(=O)Cl
InChIInChI=1S/C2H4ClNO4S/c1-2(4(5)6)9(3,7)8/h2H,1H3
InChIKeyKLFTUTUUWPSBJG-UHFFFAOYSA-N
MW173.58 g/mol
LogP0.18
Rot. Bonds2

About 1-nitroethanesulfonyl chloride

1-nitroethanesulfonyl chloride (PubChem CID 55280033) has the molecular formula C2H4ClNO4S and a molecular weight of 173.58 g/mol. Its IUPAC name is 1-nitroethanesulfonyl chloride.

Molecular Properties

Compound Name1-nitroethanesulfonyl chloride
PubChem CID55280033
Molecular FormulaC2H4ClNO4S
Molecular Weight173.58 g/mol
Exact Mass172.95
IUPAC Name1-nitroethanesulfonyl chloride
SMILESCC([N+](=O)[O-])S(=O)(=O)Cl
InChIInChI=1S/C2H4ClNO4S/c1-2(4(5)6)9(3,7)8/h2H,1H3
InChIKeyKLFTUTUUWPSBJG-UHFFFAOYSA-N
XLogP0.18
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.58
LogP ≤ 50.18
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 1-nitroethanesulfonyl chloride?
The IUPAC name of 1-nitroethanesulfonyl chloride (CID 55280033) is 1-nitroethanesulfonyl chloride.
What is the SMILES notation for 1-nitroethanesulfonyl chloride?
The canonical SMILES for 1-nitroethanesulfonyl chloride is CC([N+](=O)[O-])S(=O)(=O)Cl.
What is the InChIKey of 1-nitroethanesulfonyl chloride?
The InChIKey is KLFTUTUUWPSBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4ClNO4S/c1-2(4(5)6)9(3,7)8/h2H,1H3.
What are the key properties of 1-nitroethanesulfonyl chloride?
1-nitroethanesulfonyl chloride has a molecular weight of 173.58 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroethanesulfonyl chloride is sourced from PubChem (CID 55280033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).