CID 157039961

C15H22BNO3S — CID 157039961

IUPAC—
SMILES[B]C(O)(CC)N1CCC(c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C15H22BNO3S/c1-3-15(16,18)17-9-7-12(8-10-17)13-5-4-6-14(11-13)21(2,19)20/h4-6,11-12,18H,3,7-10H2,1-2H3
InChIKeyWJMHAHJCIRUNBI-UHFFFAOYSA-N
MW307.22 g/mol
LogP1.49
Rot. Bonds4

About CID 157039961

CID 157039961 (PubChem CID 157039961) has the molecular formula C15H22BNO3S and a molecular weight of 307.22 g/mol.

Molecular Properties

Compound NameCID 157039961
PubChem CID157039961
Molecular FormulaC15H22BNO3S
Molecular Weight307.22 g/mol
Exact Mass307.14
IUPAC Name—
SMILES[B]C(O)(CC)N1CCC(c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C15H22BNO3S/c1-3-15(16,18)17-9-7-12(8-10-17)13-5-4-6-14(11-13)21(2,19)20/h4-6,11-12,18H,3,7-10H2,1-2H3
InChIKeyWJMHAHJCIRUNBI-UHFFFAOYSA-N
XLogP1.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157039961?
The IUPAC name of CID 157039961 (CID 157039961) is not available.
What is the SMILES notation for CID 157039961?
The canonical SMILES for CID 157039961 is [B]C(O)(CC)N1CCC(c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of CID 157039961?
The InChIKey is WJMHAHJCIRUNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO3S/c1-3-15(16,18)17-9-7-12(8-10-17)13-5-4-6-14(11-13)21(2,19)20/h4-6,11-12,18H,3,7-10H2,1-2H3.
What are the key properties of CID 157039961?
CID 157039961 has a molecular weight of 307.22 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157039961 is sourced from PubChem (CID 157039961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).