CID 170841889

C6H6ClNNaO3S — CID 170841889

IUPAC—
SMILESNc1cc(S(=O)(=O)O)ccc1Cl.[Na]
InChIInChI=1S/C6H6ClNO3S.Na/c7-5-2-1-4(3-6(5)8)12(9,10)11;/h1-3H,8H2,(H,9,10,11);
InChIKeyNSSNDPNENZVPIO-UHFFFAOYSA-N
MW230.63 g/mol
LogP0.79
Rot. Bonds1

About CID 170841889

CID 170841889 (PubChem CID 170841889) has the molecular formula C6H6ClNNaO3S and a molecular weight of 230.63 g/mol.

Molecular Properties

Compound NameCID 170841889
PubChem CID170841889
Molecular FormulaC6H6ClNNaO3S
Molecular Weight230.63 g/mol
Exact Mass229.97
IUPAC Name—
SMILESNc1cc(S(=O)(=O)O)ccc1Cl.[Na]
InChIInChI=1S/C6H6ClNO3S.Na/c7-5-2-1-4(3-6(5)8)12(9,10)11;/h1-3H,8H2,(H,9,10,11);
InChIKeyNSSNDPNENZVPIO-UHFFFAOYSA-N
XLogP0.79
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.63
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170841889?
The IUPAC name of CID 170841889 (CID 170841889) is not available.
What is the SMILES notation for CID 170841889?
The canonical SMILES for CID 170841889 is Nc1cc(S(=O)(=O)O)ccc1Cl.[Na].
What is the InChIKey of CID 170841889?
The InChIKey is NSSNDPNENZVPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO3S.Na/c7-5-2-1-4(3-6(5)8)12(9,10)11;/h1-3H,8H2,(H,9,10,11);.
What are the key properties of CID 170841889?
CID 170841889 has a molecular weight of 230.63 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170841889 is sourced from PubChem (CID 170841889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).