CID 161312222

C2H7Cl3O9S4 — CID 161312222

IUPAC—
SMILESCS(=O)(=O)Cl.CS(=O)(=O)O.O=S(=O)(Cl)S(=O)(=O)Cl
InChIInChI=1S/CH3ClO2S.CH4O3S.Cl2O4S2/c2*1-5(2,3)4;1-7(3,4)8(2,5)6/h1H3;1H3,(H,2,3,4);
InChIKeyJVYXLLDKRQDJBA-UHFFFAOYSA-N
MW409.70 g/mol
LogP-0.27
Rot. Bonds1

About CID 161312222

CID 161312222 (PubChem CID 161312222) has the molecular formula C2H7Cl3O9S4 and a molecular weight of 409.70 g/mol.

Molecular Properties

Compound NameCID 161312222
PubChem CID161312222
Molecular FormulaC2H7Cl3O9S4
Molecular Weight409.70 g/mol
Exact Mass407.80
IUPAC Name—
SMILESCS(=O)(=O)Cl.CS(=O)(=O)O.O=S(=O)(Cl)S(=O)(=O)Cl
InChIInChI=1S/CH3ClO2S.CH4O3S.Cl2O4S2/c2*1-5(2,3)4;1-7(3,4)8(2,5)6/h1H3;1H3,(H,2,3,4);
InChIKeyJVYXLLDKRQDJBA-UHFFFAOYSA-N
XLogP-0.27
TPSA156.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.70
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 158267417
CID 158267417
methane;methanesulfonic acid
CID 87535456
CID 87129852
CID 87129852
hydron;methanesulfonic acid
CID 19767432
methanesulfonic acid;hydrate
CID 87278985
methanesulfonic acid;stibane
CID 173129060
ethane;methanesulfonic acid
CID 87194848
CID 72786756
CID 72786756
chloroform;methanesulfonic acid
CID 158495186
dichloromethane;methanesulfonic acid
CID 22465915
methanesulfonyl chloride;trifluoromethanesulfonic acid
CID 174263970
methanesulfonic acid;sulfur monoxide
CID 174707848

Frequently Asked Questions

What is the IUPAC name of CID 161312222?
The IUPAC name of CID 161312222 (CID 161312222) is not available.
What is the SMILES notation for CID 161312222?
The canonical SMILES for CID 161312222 is CS(=O)(=O)Cl.CS(=O)(=O)O.O=S(=O)(Cl)S(=O)(=O)Cl.
What is the InChIKey of CID 161312222?
The InChIKey is JVYXLLDKRQDJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3ClO2S.CH4O3S.Cl2O4S2/c2*1-5(2,3)4;1-7(3,4)8(2,5)6/h1H3;1H3,(H,2,3,4);.
What are the key properties of CID 161312222?
CID 161312222 has a molecular weight of 409.70 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161312222 is sourced from PubChem (CID 161312222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).