CID 162077322

C11H31BBr2K2NaO7S31 — CID 162077322

IUPAC—
SMILESBr.CC=O.CCBr.CCO.CCOC.CO.O=CO[O-].S=S=S=S.S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S.[B].[H-].[H-].[K+].[K+].[Na+]
InChIInChI=1S/C3H8O.C2H5Br.C2H6O.C2H4O.CH2O3.CH4O.B.BrH.2K.Na.S10.S9.S8.S4.2H/c1-3-4-2;3*1-2-3;2-1-4-3;1-2;;;;;;1-3-5-7-9-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-4-2;;/h3H2,1-2H3;2H2,1H3;3H,2H2,1H3;2H,1H3;1,3H;2H,1H3;;1H;;;;;;;;;/q;;;;;;;;3*+1;;;;;2*-1/p-1
InChIKeyGXOPGLABHGPOGZ-UHFFFAOYSA-M
MW1541.24 g/mol
LogP-8.34
Rot. Bonds2

About CID 162077322

CID 162077322 (PubChem CID 162077322) has the molecular formula C11H31BBr2K2NaO7S31 and a molecular weight of 1541.24 g/mol.

Molecular Properties

Compound NameCID 162077322
PubChem CID162077322
Molecular FormulaC11H31BBr2K2NaO7S31
Molecular Weight1541.24 g/mol
Exact Mass1536.10
IUPAC Name—
SMILESBr.CC=O.CCBr.CCO.CCOC.CO.O=CO[O-].S=S=S=S.S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S.[B].[H-].[H-].[K+].[K+].[Na+]
InChIInChI=1S/C3H8O.C2H5Br.C2H6O.C2H4O.CH2O3.CH4O.B.BrH.2K.Na.S10.S9.S8.S4.2H/c1-3-4-2;3*1-2-3;2-1-4-3;1-2;;;;;;1-3-5-7-9-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-4-2;;/h3H2,1-2H3;2H2,1H3;3H,2H2,1H3;2H,1H3;1,3H;2H,1H3;;1H;;;;;;;;;/q;;;;;;;;3*+1;;;;;2*-1/p-1
InChIKeyGXOPGLABHGPOGZ-UHFFFAOYSA-M
XLogP-8.34
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001541.24
LogP ≤ 5-8.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 162077322?
The IUPAC name of CID 162077322 (CID 162077322) is not available.
What is the SMILES notation for CID 162077322?
The canonical SMILES for CID 162077322 is Br.CC=O.CCBr.CCO.CCOC.CO.O=CO[O-].S=S=S=S.S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S.[B].[H-].[H-].[K+].[K+].[Na+].
What is the InChIKey of CID 162077322?
The InChIKey is GXOPGLABHGPOGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O.C2H5Br.C2H6O.C2H4O.CH2O3.CH4O.B.BrH.2K.Na.S10.S9.S8.S4.2H/c1-3-4-2;3*1-2-3;2-1-4-3;1-2;;;;;;1-3-5-7-9-10-8-6-4-2;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-4-2;;/h3H2,1-2H3;2H2,1H3;3H,2H2,1H3;2H,1H3;1,3H;2H,1H3;;1H;;;;;;;;;/q;;;;;;;;3*+1;;;;;2*-1/p-1.
What are the key properties of CID 162077322?
CID 162077322 has a molecular weight of 1541.24 g/mol, XLogP of -8.34, 2 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162077322 is sourced from PubChem (CID 162077322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).