CID 89094995

C14H14BNO4S2 — CID 89094995

IUPAC—
SMILES[B]c1sc(C(=O)OC)c(-c2ccc(S(N)(=O)=O)c(C)c2)c1C
InChIInChI=1S/C14H14BNO4S2/c1-7-6-9(4-5-10(7)22(16,18)19)11-8(2)13(15)21-12(11)14(17)20-3/h4-6H,1-3H3,(H2,16,18,19)
InChIKeySAIWXEZHVHUGOU-UHFFFAOYSA-N
MW335.22 g/mol
LogP1.26
Rot. Bonds3

About CID 89094995

CID 89094995 (PubChem CID 89094995) has the molecular formula C14H14BNO4S2 and a molecular weight of 335.22 g/mol.

Molecular Properties

Compound NameCID 89094995
PubChem CID89094995
Molecular FormulaC14H14BNO4S2
Molecular Weight335.22 g/mol
Exact Mass335.05
IUPAC Name—
SMILES[B]c1sc(C(=O)OC)c(-c2ccc(S(N)(=O)=O)c(C)c2)c1C
InChIInChI=1S/C14H14BNO4S2/c1-7-6-9(4-5-10(7)22(16,18)19)11-8(2)13(15)21-12(11)14(17)20-3/h4-6H,1-3H3,(H2,16,18,19)
InChIKeySAIWXEZHVHUGOU-UHFFFAOYSA-N
XLogP1.26
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 89094995?
The IUPAC name of CID 89094995 (CID 89094995) is not available.
What is the SMILES notation for CID 89094995?
The canonical SMILES for CID 89094995 is [B]c1sc(C(=O)OC)c(-c2ccc(S(N)(=O)=O)c(C)c2)c1C.
What is the InChIKey of CID 89094995?
The InChIKey is SAIWXEZHVHUGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BNO4S2/c1-7-6-9(4-5-10(7)22(16,18)19)11-8(2)13(15)21-12(11)14(17)20-3/h4-6H,1-3H3,(H2,16,18,19).
What are the key properties of CID 89094995?
CID 89094995 has a molecular weight of 335.22 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89094995 is sourced from PubChem (CID 89094995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).