CID 174887684

HCl2NO4S — CID 174887684

IUPAC—
SMILESCl.O=[N+]([O-])S(=O)(=O)Cl
InChIInChI=1S/ClNO4S.ClH/c1-7(5,6)2(3)4;/h;1H
InChIKeyPQXCQCNAAMSLTJ-UHFFFAOYSA-N
MW181.98 g/mol
LogP0.17
Rot. Bonds1

About CID 174887684

CID 174887684 (PubChem CID 174887684) has the molecular formula HCl2NO4S and a molecular weight of 181.98 g/mol.

Molecular Properties

Compound NameCID 174887684
PubChem CID174887684
Molecular FormulaHCl2NO4S
Molecular Weight181.98 g/mol
Exact Mass180.90
IUPAC Name—
SMILESCl.O=[N+]([O-])S(=O)(=O)Cl
InChIInChI=1S/ClNO4S.ClH/c1-7(5,6)2(3)4;/h;1H
InChIKeyPQXCQCNAAMSLTJ-UHFFFAOYSA-N
XLogP0.17
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.98
LogP ≤ 50.17
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 CID 174887684?
The IUPAC name of CID 174887684 (CID 174887684) is not available.
What is the SMILES notation for CID 174887684?
The canonical SMILES for CID 174887684 is Cl.O=[N+]([O-])S(=O)(=O)Cl.
What is the InChIKey of CID 174887684?
The InChIKey is PQXCQCNAAMSLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/ClNO4S.ClH/c1-7(5,6)2(3)4;/h;1H.
What are the key properties of CID 174887684?
CID 174887684 has a molecular weight of 181.98 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174887684 is sourced from PubChem (CID 174887684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).