CID 135026738

C14H18O5S — CID 135026738

IUPAC—
SMILESCOC(=O)C1CC([O-])(C[S+](C)(C)=O)c2ccccc2O1
InChIInChI=1S/C14H18O5S/c1-18-13(15)12-8-14(16,9-20(2,3)17)10-6-4-5-7-11(10)19-12/h4-7,12H,8-9H2,1-3H3
InChIKeyGBKNTQCKCSEJCY-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.33
Rot. Bonds3

About CID 135026738

CID 135026738 (PubChem CID 135026738) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol.

Molecular Properties

Compound NameCID 135026738
PubChem CID135026738
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name—
SMILESCOC(=O)C1CC([O-])(C[S+](C)(C)=O)c2ccccc2O1
InChIInChI=1S/C14H18O5S/c1-18-13(15)12-8-14(16,9-20(2,3)17)10-6-4-5-7-11(10)19-12/h4-7,12H,8-9H2,1-3H3
InChIKeyGBKNTQCKCSEJCY-UHFFFAOYSA-N
XLogP0.33
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135026738?
The IUPAC name of CID 135026738 (CID 135026738) is not available.
What is the SMILES notation for CID 135026738?
The canonical SMILES for CID 135026738 is COC(=O)C1CC([O-])(C[S+](C)(C)=O)c2ccccc2O1.
What is the InChIKey of CID 135026738?
The InChIKey is GBKNTQCKCSEJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-18-13(15)12-8-14(16,9-20(2,3)17)10-6-4-5-7-11(10)19-12/h4-7,12H,8-9H2,1-3H3.
What are the key properties of CID 135026738?
CID 135026738 has a molecular weight of 298.36 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135026738 is sourced from PubChem (CID 135026738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).