CID 175437341

C9H14NO4S- — CID 175437341

IUPAC—
SMILESCc1ccccc1C.NS(=O)[O-].O=CO
InChIInChI=1S/C8H10.CH2O2.H3NO2S/c1-7-5-3-4-6-8(7)2;2-1-3;1-4(2)3/h3-6H,1-2H3;1H,(H,2,3);1H2,(H,2,3)/p-1
InChIKeyJFNJYFRRGOZSJU-UHFFFAOYSA-M
MW232.28 g/mol
LogP0.74
Rot. Bonds

About CID 175437341

CID 175437341 (PubChem CID 175437341) has the molecular formula C9H14NO4S- and a molecular weight of 232.28 g/mol.

Molecular Properties

Compound NameCID 175437341
PubChem CID175437341
Molecular FormulaC9H14NO4S-
Molecular Weight232.28 g/mol
Exact Mass232.06
IUPAC Name—
SMILESCc1ccccc1C.NS(=O)[O-].O=CO
InChIInChI=1S/C8H10.CH2O2.H3NO2S/c1-7-5-3-4-6-8(7)2;2-1-3;1-4(2)3/h3-6H,1-2H3;1H,(H,2,3);1H2,(H,2,3)/p-1
InChIKeyJFNJYFRRGOZSJU-UHFFFAOYSA-M
XLogP0.74
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 175437341?
The IUPAC name of CID 175437341 (CID 175437341) is not available.
What is the SMILES notation for CID 175437341?
The canonical SMILES for CID 175437341 is Cc1ccccc1C.NS(=O)[O-].O=CO.
What is the InChIKey of CID 175437341?
The InChIKey is JFNJYFRRGOZSJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10.CH2O2.H3NO2S/c1-7-5-3-4-6-8(7)2;2-1-3;1-4(2)3/h3-6H,1-2H3;1H,(H,2,3);1H2,(H,2,3)/p-1.
What are the key properties of CID 175437341?
CID 175437341 has a molecular weight of 232.28 g/mol, XLogP of 0.74, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175437341 is sourced from PubChem (CID 175437341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).