CID 158267417

C4H19B2ClO10S3 — CID 158267417

IUPAC—
SMILESC.CS(=O)(=O)Cl.CS(=O)(=O)O.CS(=O)(=O)O.O.O.[B].[B]
InChIInChI=1S/CH3ClO2S.2CH4O3S.CH4.2B.2H2O/c3*1-5(2,3)4;;;;;/h1H3;2*1H3,(H,2,3,4);1H4;;;2*1H2
InChIKeyURYSGYKRZJHEIA-UHFFFAOYSA-N
MW380.46 g/mol
LogP-2.58
Rot. Bonds

About CID 158267417

CID 158267417 (PubChem CID 158267417) has the molecular formula C4H19B2ClO10S3 and a molecular weight of 380.46 g/mol.

Molecular Properties

Compound NameCID 158267417
PubChem CID158267417
Molecular FormulaC4H19B2ClO10S3
Molecular Weight380.46 g/mol
Exact Mass380.00
IUPAC Name—
SMILESC.CS(=O)(=O)Cl.CS(=O)(=O)O.CS(=O)(=O)O.O.O.[B].[B]
InChIInChI=1S/CH3ClO2S.2CH4O3S.CH4.2B.2H2O/c3*1-5(2,3)4;;;;;/h1H3;2*1H3,(H,2,3,4);1H4;;;2*1H2
InChIKeyURYSGYKRZJHEIA-UHFFFAOYSA-N
XLogP-2.58
TPSA205.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 5-2.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 161312222
CID 161312222
methanesulfonic acid;hydrate
CID 87278985
methane;methanesulfonic acid
CID 87535456
azane;methanesulfonic acid;hydrate
CID 141152760
methanesulfonic acid;hydrate;hydrochloride
CID 140967673
CID 72786756
CID 72786756
hydron;methanesulfonic acid
CID 19767432
methanesulfonic acid;stibane
CID 173129060
CID 87129852
CID 87129852
ethane;methanesulfonic acid
CID 87194848
dichloromethane;methanesulfonic acid
CID 22465915
chloroform;methanesulfonic acid
CID 158495186

Frequently Asked Questions

What is the IUPAC name of CID 158267417?
The IUPAC name of CID 158267417 (CID 158267417) is not available.
What is the SMILES notation for CID 158267417?
The canonical SMILES for CID 158267417 is C.CS(=O)(=O)Cl.CS(=O)(=O)O.CS(=O)(=O)O.O.O.[B].[B].
What is the InChIKey of CID 158267417?
The InChIKey is URYSGYKRZJHEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3ClO2S.2CH4O3S.CH4.2B.2H2O/c3*1-5(2,3)4;;;;;/h1H3;2*1H3,(H,2,3,4);1H4;;;2*1H2.
What are the key properties of CID 158267417?
CID 158267417 has a molecular weight of 380.46 g/mol, XLogP of -2.58, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158267417 is sourced from PubChem (CID 158267417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).