(2,4-dichloro-3-cyanophenyl)methanesulfinate

C8H4Cl2NO2S- — CID 174793494

IUPAC(2,4-dichloro-3-cyanophenyl)methanesulfinate
SMILESN#Cc1c(Cl)ccc(CS(=O)[O-])c1Cl
InChIInChI=1S/C8H5Cl2NO2S/c9-7-2-1-5(4-14(12)13)8(10)6(7)3-11/h1-2H,4H2,(H,12,13)/p-1
InChIKeyDZGAHNWFQUZMKP-UHFFFAOYSA-M
MW249.10 g/mol
LogP2.24
Rot. Bonds2

About (2,4-dichloro-3-cyanophenyl)methanesulfinate

(2,4-dichloro-3-cyanophenyl)methanesulfinate (PubChem CID 174793494) has the molecular formula C8H4Cl2NO2S- and a molecular weight of 249.10 g/mol. Its IUPAC name is (2,4-dichloro-3-cyanophenyl)methanesulfinate.

Molecular Properties

Compound Name(2,4-dichloro-3-cyanophenyl)methanesulfinate
PubChem CID174793494
Molecular FormulaC8H4Cl2NO2S-
Molecular Weight249.10 g/mol
Exact Mass247.93
IUPAC Name(2,4-dichloro-3-cyanophenyl)methanesulfinate
SMILESN#Cc1c(Cl)ccc(CS(=O)[O-])c1Cl
InChIInChI=1S/C8H5Cl2NO2S/c9-7-2-1-5(4-14(12)13)8(10)6(7)3-11/h1-2H,4H2,(H,12,13)/p-1
InChIKeyDZGAHNWFQUZMKP-UHFFFAOYSA-M
XLogP2.24
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2,4-dichloro-3-cyanophenyl)methanesulfinate?
The IUPAC name of (2,4-dichloro-3-cyanophenyl)methanesulfinate (CID 174793494) is (2,4-dichloro-3-cyanophenyl)methanesulfinate.
What is the SMILES notation for (2,4-dichloro-3-cyanophenyl)methanesulfinate?
The canonical SMILES for (2,4-dichloro-3-cyanophenyl)methanesulfinate is N#Cc1c(Cl)ccc(CS(=O)[O-])c1Cl.
What is the InChIKey of (2,4-dichloro-3-cyanophenyl)methanesulfinate?
The InChIKey is DZGAHNWFQUZMKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5Cl2NO2S/c9-7-2-1-5(4-14(12)13)8(10)6(7)3-11/h1-2H,4H2,(H,12,13)/p-1.
What are the key properties of (2,4-dichloro-3-cyanophenyl)methanesulfinate?
(2,4-dichloro-3-cyanophenyl)methanesulfinate has a molecular weight of 249.10 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-3-cyanophenyl)methanesulfinate is sourced from PubChem (CID 174793494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).