CID 21262185

C9H14NO5S2- — CID 21262185

IUPAC—
SMILESCCCOC(=O)c1cc(OC)cs1.NS(=O)[O-]
InChIInChI=1S/C9H12O3S.H3NO2S/c1-3-4-12-9(10)8-5-7(11-2)6-13-8;1-4(2)3/h5-6H,3-4H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeyWLPIFSWDUBEKDE-UHFFFAOYSA-M
MW280.35 g/mol
LogP1.06
Rot. Bonds4

About CID 21262185

CID 21262185 (PubChem CID 21262185) has the molecular formula C9H14NO5S2- and a molecular weight of 280.35 g/mol.

Molecular Properties

Compound NameCID 21262185
PubChem CID21262185
Molecular FormulaC9H14NO5S2-
Molecular Weight280.35 g/mol
Exact Mass280.03
IUPAC Name—
SMILESCCCOC(=O)c1cc(OC)cs1.NS(=O)[O-]
InChIInChI=1S/C9H12O3S.H3NO2S/c1-3-4-12-9(10)8-5-7(11-2)6-13-8;1-4(2)3/h5-6H,3-4H2,1-2H3;1H2,(H,2,3)/p-1
InChIKeyWLPIFSWDUBEKDE-UHFFFAOYSA-M
XLogP1.06
TPSA101.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 21262185?
The IUPAC name of CID 21262185 (CID 21262185) is not available.
What is the SMILES notation for CID 21262185?
The canonical SMILES for CID 21262185 is CCCOC(=O)c1cc(OC)cs1.NS(=O)[O-].
What is the InChIKey of CID 21262185?
The InChIKey is WLPIFSWDUBEKDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.H3NO2S/c1-3-4-12-9(10)8-5-7(11-2)6-13-8;1-4(2)3/h5-6H,3-4H2,1-2H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 21262185?
CID 21262185 has a molecular weight of 280.35 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21262185 is sourced from PubChem (CID 21262185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).