CID 155059127

C7H10NO2S- — CID 155059127

IUPAC—
SMILESC.NS(=O)[O-].c1cc2ccc1-2
InChIInChI=1S/C6H4.CH4.H3NO2S/c1-2-6-4-3-5(1)6;;1-4(2)3/h1-4H;1H4;1H2,(H,2,3)/p-1
InChIKeyPISJUPPXBYNKDP-UHFFFAOYSA-M
MW172.23 g/mol
LogP1.04
Rot. Bonds

About CID 155059127

CID 155059127 (PubChem CID 155059127) has the molecular formula C7H10NO2S- and a molecular weight of 172.23 g/mol.

Molecular Properties

Compound NameCID 155059127
PubChem CID155059127
Molecular FormulaC7H10NO2S-
Molecular Weight172.23 g/mol
Exact Mass172.04
IUPAC Name—
SMILESC.NS(=O)[O-].c1cc2ccc1-2
InChIInChI=1S/C6H4.CH4.H3NO2S/c1-2-6-4-3-5(1)6;;1-4(2)3/h1-4H;1H4;1H2,(H,2,3)/p-1
InChIKeyPISJUPPXBYNKDP-UHFFFAOYSA-M
XLogP1.04
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.04
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 155059127?
The IUPAC name of CID 155059127 (CID 155059127) is not available.
What is the SMILES notation for CID 155059127?
The canonical SMILES for CID 155059127 is C.NS(=O)[O-].c1cc2ccc1-2.
What is the InChIKey of CID 155059127?
The InChIKey is PISJUPPXBYNKDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4.CH4.H3NO2S/c1-2-6-4-3-5(1)6;;1-4(2)3/h1-4H;1H4;1H2,(H,2,3)/p-1.
What are the key properties of CID 155059127?
CID 155059127 has a molecular weight of 172.23 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155059127 is sourced from PubChem (CID 155059127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).