CID 166681273

C6H7Cl2N2O2S- — CID 166681273

IUPAC—
SMILESNS(=O)[O-].Nc1c(Cl)cccc1Cl
InChIInChI=1S/C6H5Cl2N.H3NO2S/c7-4-2-1-3-5(8)6(4)9;1-4(2)3/h1-3H,9H2;1H2,(H,2,3)/p-1
InChIKeyVRBKBXYRUVAUGK-UHFFFAOYSA-M
MW242.11 g/mol
LogP1.31
Rot. Bonds

About CID 166681273

CID 166681273 (PubChem CID 166681273) has the molecular formula C6H7Cl2N2O2S- and a molecular weight of 242.11 g/mol.

Molecular Properties

Compound NameCID 166681273
PubChem CID166681273
Molecular FormulaC6H7Cl2N2O2S-
Molecular Weight242.11 g/mol
Exact Mass240.96
IUPAC Name—
SMILESNS(=O)[O-].Nc1c(Cl)cccc1Cl
InChIInChI=1S/C6H5Cl2N.H3NO2S/c7-4-2-1-3-5(8)6(4)9;1-4(2)3/h1-3H,9H2;1H2,(H,2,3)/p-1
InChIKeyVRBKBXYRUVAUGK-UHFFFAOYSA-M
XLogP1.31
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.11
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloroaniline
CID 7240
2,4-Dichloroaniline
CID 11123
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CID 12471
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CID 11860
2,6-Dichloroaniline
CID 11846
2-Chloroaniline hydrochloride
CID 67298
N-(4-chlorophenyl)aminosulfonamide
CID 11321711
2-Chloro-N-sulfinylbenzenamine
CID 21619
N-(2,4-dichlorophenyl)methanesulfonamide
CID 669023
1,3-Dichloro-2-isothiocyanatobenzene
CID 123239
1,3-Dichloro-2-nitrosobenzene
CID 518463
(2,6-Dichlorophenyl)hydrazine monohydrochloride
CID 2723909

Frequently Asked Questions

What is the IUPAC name of CID 166681273?
The IUPAC name of CID 166681273 (CID 166681273) is not available.
What is the SMILES notation for CID 166681273?
The canonical SMILES for CID 166681273 is NS(=O)[O-].Nc1c(Cl)cccc1Cl.
What is the InChIKey of CID 166681273?
The InChIKey is VRBKBXYRUVAUGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5Cl2N.H3NO2S/c7-4-2-1-3-5(8)6(4)9;1-4(2)3/h1-3H,9H2;1H2,(H,2,3)/p-1.
What are the key properties of CID 166681273?
CID 166681273 has a molecular weight of 242.11 g/mol, XLogP of 1.31, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166681273 is sourced from PubChem (CID 166681273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).