CID 157414188

C10H10BClO5S — CID 157414188

IUPAC—
SMILES[B]Cc1ccc(C(=O)OCCS(=O)(=O)O)c(Cl)c1
InChIInChI=1S/C10H10BClO5S/c11-6-7-1-2-8(9(12)5-7)10(13)17-3-4-18(14,15)16/h1-2,5H,3-4,6H2,(H,14,15,16)
InChIKeyAVTDUJLWEBUBEA-UHFFFAOYSA-N
MW288.52 g/mol
LogP1.05
Rot. Bonds5

About CID 157414188

CID 157414188 (PubChem CID 157414188) has the molecular formula C10H10BClO5S and a molecular weight of 288.52 g/mol.

Molecular Properties

Compound NameCID 157414188
PubChem CID157414188
Molecular FormulaC10H10BClO5S
Molecular Weight288.52 g/mol
Exact Mass288.00
IUPAC Name—
SMILES[B]Cc1ccc(C(=O)OCCS(=O)(=O)O)c(Cl)c1
InChIInChI=1S/C10H10BClO5S/c11-6-7-1-2-8(9(12)5-7)10(13)17-3-4-18(14,15)16/h1-2,5H,3-4,6H2,(H,14,15,16)
InChIKeyAVTDUJLWEBUBEA-UHFFFAOYSA-N
XLogP1.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.52
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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ethyl 4-(2-bromoethyl)-2-chlorobenzoate
CID 174282952
CID 174079817
CID 174079817
ethyl 4-(3-bromopropyl)-2-chlorobenzoate
CID 134645155
2-(2,6-difluorobenzoyl)oxyethanesulfonic acid
CID 129061837
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
ethyl 2-chloro-4-propoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of CID 157414188?
The IUPAC name of CID 157414188 (CID 157414188) is not available.
What is the SMILES notation for CID 157414188?
The canonical SMILES for CID 157414188 is [B]Cc1ccc(C(=O)OCCS(=O)(=O)O)c(Cl)c1.
What is the InChIKey of CID 157414188?
The InChIKey is AVTDUJLWEBUBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BClO5S/c11-6-7-1-2-8(9(12)5-7)10(13)17-3-4-18(14,15)16/h1-2,5H,3-4,6H2,(H,14,15,16).
What are the key properties of CID 157414188?
CID 157414188 has a molecular weight of 288.52 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157414188 is sourced from PubChem (CID 157414188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).