CID 174005892

C10H9B5O5S — CID 174005892

IUPAC—
SMILES[B]C([B])(O)C([B])(O)C([B])([B])OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H9B5O5S/c1-6-2-4-7(5-3-6)21(18,19)20-10(14,15)8(11,16)9(12,13)17/h2-5,16-17H,1H3
InChIKeyAHIXVZUKHMIOPI-UHFFFAOYSA-N
MW295.30 g/mol
LogP-2.47
Rot. Bonds5

About CID 174005892

CID 174005892 (PubChem CID 174005892) has the molecular formula C10H9B5O5S and a molecular weight of 295.30 g/mol.

Molecular Properties

Compound NameCID 174005892
PubChem CID174005892
Molecular FormulaC10H9B5O5S
Molecular Weight295.30 g/mol
Exact Mass296.06
IUPAC Name—
SMILES[B]C([B])(O)C([B])(O)C([B])([B])OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H9B5O5S/c1-6-2-4-7(5-3-6)21(18,19)20-10(14,15)8(11,16)9(12,13)17/h2-5,16-17H,1H3
InChIKeyAHIXVZUKHMIOPI-UHFFFAOYSA-N
XLogP-2.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-2.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

potassium 2-hydroxy-2-(4-methylphenyl)sulfonyloxypropanoate
CID 23699072
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
amino 4-methylbenzenesulfonate
CID 10965249
[bis(2-hydroxypropan-2-yl)amino] 4-methylbenzenesulfonate
CID 175056612
[2,6-dimethyl-4-(2-methylpropyl)heptan-4-yl] 4-methylbenzenesulfonate
CID 89415026
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
1,1,1,2,3,3-hexafluoropropan-2-yl 4-methylbenzenesulfonate
CID 53406027
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
(4-methylphenyl)sulfonyl sulfate
CID 23103740

Frequently Asked Questions

What is the IUPAC name of CID 174005892?
The IUPAC name of CID 174005892 (CID 174005892) is not available.
What is the SMILES notation for CID 174005892?
The canonical SMILES for CID 174005892 is [B]C([B])(O)C([B])(O)C([B])([B])OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of CID 174005892?
The InChIKey is AHIXVZUKHMIOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9B5O5S/c1-6-2-4-7(5-3-6)21(18,19)20-10(14,15)8(11,16)9(12,13)17/h2-5,16-17H,1H3.
What are the key properties of CID 174005892?
CID 174005892 has a molecular weight of 295.30 g/mol, XLogP of -2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174005892 is sourced from PubChem (CID 174005892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).