CID 88924912

C15H18BNO7S — CID 88924912

IUPAC—
SMILES[B]N1C(=O)[C@@H](OCCOS(=O)(=O)c2ccc(C)cc2)CC1C(=O)OC
InChIInChI=1S/C15H18BNO7S/c1-10-3-5-11(6-4-10)25(20,21)24-8-7-23-13-9-12(15(19)22-2)17(16)14(13)18/h3-6,12-13H,7-9H2,1-2H3/t12?,13-/m0/s1
InChIKeyAFCDBSYLZUZRFI-ABLWVSNPSA-N
MW367.19 g/mol
LogP-0.06
Rot. Bonds7

About CID 88924912

CID 88924912 (PubChem CID 88924912) has the molecular formula C15H18BNO7S and a molecular weight of 367.19 g/mol.

Molecular Properties

Compound NameCID 88924912
PubChem CID88924912
Molecular FormulaC15H18BNO7S
Molecular Weight367.19 g/mol
Exact Mass367.09
IUPAC Name—
SMILES[B]N1C(=O)[C@@H](OCCOS(=O)(=O)c2ccc(C)cc2)CC1C(=O)OC
InChIInChI=1S/C15H18BNO7S/c1-10-3-5-11(6-4-10)25(20,21)24-8-7-23-13-9-12(15(19)22-2)17(16)14(13)18/h3-6,12-13H,7-9H2,1-2H3/t12?,13-/m0/s1
InChIKeyAFCDBSYLZUZRFI-ABLWVSNPSA-N
XLogP-0.06
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88924912?
The IUPAC name of CID 88924912 (CID 88924912) is not available.
What is the SMILES notation for CID 88924912?
The canonical SMILES for CID 88924912 is [B]N1C(=O)[C@@H](OCCOS(=O)(=O)c2ccc(C)cc2)CC1C(=O)OC.
What is the InChIKey of CID 88924912?
The InChIKey is AFCDBSYLZUZRFI-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H18BNO7S/c1-10-3-5-11(6-4-10)25(20,21)24-8-7-23-13-9-12(15(19)22-2)17(16)14(13)18/h3-6,12-13H,7-9H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of CID 88924912?
CID 88924912 has a molecular weight of 367.19 g/mol, XLogP of -0.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88924912 is sourced from PubChem (CID 88924912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).