CID 87447190

C5H14BO5S — CID 87447190

IUPAC—
SMILESCCCCCS(=O)(=O)O.O[B]O
InChIInChI=1S/C5H12O3S.BH2O2/c1-2-3-4-5-9(6,7)8;2-1-3/h2-5H2,1H3,(H,6,7,8);2-3H
InChIKeyKBOCXOXKTVQXDY-UHFFFAOYSA-N
MW197.04 g/mol
LogP-0.43
Rot. Bonds4

About CID 87447190

CID 87447190 (PubChem CID 87447190) has the molecular formula C5H14BO5S and a molecular weight of 197.04 g/mol.

Molecular Properties

Compound NameCID 87447190
PubChem CID87447190
Molecular FormulaC5H14BO5S
Molecular Weight197.04 g/mol
Exact Mass197.07
IUPAC Name—
SMILESCCCCCS(=O)(=O)O.O[B]O
InChIInChI=1S/C5H12O3S.BH2O2/c1-2-3-4-5-9(6,7)8;2-1-3/h2-5H2,1H3,(H,6,7,8);2-3H
InChIKeyKBOCXOXKTVQXDY-UHFFFAOYSA-N
XLogP-0.43
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.04
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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magnesium;hydride;pentane-1-sulfonic acid
CID 174919972
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
potassium;hexane-1-sulfonic acid;hydride
CID 173172538

Frequently Asked Questions

What is the IUPAC name of CID 87447190?
The IUPAC name of CID 87447190 (CID 87447190) is not available.
What is the SMILES notation for CID 87447190?
The canonical SMILES for CID 87447190 is CCCCCS(=O)(=O)O.O[B]O.
What is the InChIKey of CID 87447190?
The InChIKey is KBOCXOXKTVQXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S.BH2O2/c1-2-3-4-5-9(6,7)8;2-1-3/h2-5H2,1H3,(H,6,7,8);2-3H.
What are the key properties of CID 87447190?
CID 87447190 has a molecular weight of 197.04 g/mol, XLogP of -0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87447190 is sourced from PubChem (CID 87447190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).