CID 89000842

C8H10BO2S — CID 89000842

IUPAC—
SMILESC[B]c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C8H10BO2S/c1-9-7-3-5-8(6-4-7)12(2,10)11/h3-6H,1-2H3
InChIKeyBDKXDCMNMXHGHU-UHFFFAOYSA-N
MW181.04 g/mol
LogP0.47
Rot. Bonds2

About CID 89000842

CID 89000842 (PubChem CID 89000842) has the molecular formula C8H10BO2S and a molecular weight of 181.04 g/mol.

Molecular Properties

Compound NameCID 89000842
PubChem CID89000842
Molecular FormulaC8H10BO2S
Molecular Weight181.04 g/mol
Exact Mass181.05
IUPAC Name—
SMILESC[B]c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C8H10BO2S/c1-9-7-3-5-8(6-4-7)12(2,10)11/h3-6H,1-2H3
InChIKeyBDKXDCMNMXHGHU-UHFFFAOYSA-N
XLogP0.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.04
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-tert-butyl-4-methylsulfonylbenzene;ethane
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1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
N-fluoro-4-methylsulfonylaniline
CID 87383666
2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde
CID 150870530
1-(4-methylsulfonylphenyl)ethanethiol
CID 43124121
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
formic acid;4-methylsulfonylphenol
CID 175318493

Frequently Asked Questions

What is the IUPAC name of CID 89000842?
The IUPAC name of CID 89000842 (CID 89000842) is not available.
What is the SMILES notation for CID 89000842?
The canonical SMILES for CID 89000842 is C[B]c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of CID 89000842?
The InChIKey is BDKXDCMNMXHGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BO2S/c1-9-7-3-5-8(6-4-7)12(2,10)11/h3-6H,1-2H3.
What are the key properties of CID 89000842?
CID 89000842 has a molecular weight of 181.04 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89000842 is sourced from PubChem (CID 89000842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).