CID 89487635

C6H6NO2S- — CID 89487635

IUPAC—
SMILESNS(=O)[O-].c1cc2ccc1-2
InChIInChI=1S/C6H4.H3NO2S/c1-2-6-4-3-5(1)6;1-4(2)3/h1-4H;1H2,(H,2,3)/p-1
InChIKeyAYZNESIMMXORRN-UHFFFAOYSA-M
MW156.19 g/mol
LogP0.41
Rot. Bonds

About CID 89487635

CID 89487635 (PubChem CID 89487635) has the molecular formula C6H6NO2S- and a molecular weight of 156.19 g/mol.

Molecular Properties

Compound NameCID 89487635
PubChem CID89487635
Molecular FormulaC6H6NO2S-
Molecular Weight156.19 g/mol
Exact Mass156.01
IUPAC Name—
SMILESNS(=O)[O-].c1cc2ccc1-2
InChIInChI=1S/C6H4.H3NO2S/c1-2-6-4-3-5(1)6;1-4(2)3/h1-4H;1H2,(H,2,3)/p-1
InChIKeyAYZNESIMMXORRN-UHFFFAOYSA-M
XLogP0.41
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 89487635?
The IUPAC name of CID 89487635 (CID 89487635) is not available.
What is the SMILES notation for CID 89487635?
The canonical SMILES for CID 89487635 is NS(=O)[O-].c1cc2ccc1-2.
What is the InChIKey of CID 89487635?
The InChIKey is AYZNESIMMXORRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4.H3NO2S/c1-2-6-4-3-5(1)6;1-4(2)3/h1-4H;1H2,(H,2,3)/p-1.
What are the key properties of CID 89487635?
CID 89487635 has a molecular weight of 156.19 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89487635 is sourced from PubChem (CID 89487635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).