CID 176557101

C6H9BFO2S- — CID 176557101

IUPAC—
SMILES[B]C(C)(F)C(=C)CCS(=O)[O-]
InChIInChI=1S/C6H10BFO2S/c1-5(6(2,7)8)3-4-11(9)10/h1,3-4H2,2H3,(H,9,10)/p-1
InChIKeyJYCGBFMGMGFBBK-UHFFFAOYSA-M
MW175.01 g/mol
LogP0.67
Rot. Bonds4

About CID 176557101

CID 176557101 (PubChem CID 176557101) has the molecular formula C6H9BFO2S- and a molecular weight of 175.01 g/mol.

Molecular Properties

Compound NameCID 176557101
PubChem CID176557101
Molecular FormulaC6H9BFO2S-
Molecular Weight175.01 g/mol
Exact Mass175.04
IUPAC Name—
SMILES[B]C(C)(F)C(=C)CCS(=O)[O-]
InChIInChI=1S/C6H10BFO2S/c1-5(6(2,7)8)3-4-11(9)10/h1,3-4H2,2H3,(H,9,10)/p-1
InChIKeyJYCGBFMGMGFBBK-UHFFFAOYSA-M
XLogP0.67
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.01
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 176557102
CID 176557102
4-Methylpent-4-ene-2-sulfinate
CID 57185255
2-Methylpent-1-ene-3-sulfinate
CID 90928762
4-Methylpent-4-ene-1-sulfinate
CID 91801884

Frequently Asked Questions

What is the IUPAC name of CID 176557101?
The IUPAC name of CID 176557101 (CID 176557101) is not available.
What is the SMILES notation for CID 176557101?
The canonical SMILES for CID 176557101 is [B]C(C)(F)C(=C)CCS(=O)[O-].
What is the InChIKey of CID 176557101?
The InChIKey is JYCGBFMGMGFBBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10BFO2S/c1-5(6(2,7)8)3-4-11(9)10/h1,3-4H2,2H3,(H,9,10)/p-1.
What are the key properties of CID 176557101?
CID 176557101 has a molecular weight of 175.01 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176557101 is sourced from PubChem (CID 176557101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).