[3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate

C8H7Cl2F2NO5S2 — CID 88705330

IUPAC[3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate
SMILESCS(=O)(=O)ONc1ccc(S(=O)(=O)C(F)(F)Cl)c(Cl)c1
InChIInChI=1S/C8H7Cl2F2NO5S2/c1-19(14,15)18-13-5-2-3-7(6(9)4-5)20(16,17)8(10,11)12/h2-4,13H,1H3
InChIKeyGGXPDSOCSJVMJC-UHFFFAOYSA-N
MW370.18 g/mol
LogP2.21
Rot. Bonds5

About [3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate

[3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate (PubChem CID 88705330) has the molecular formula C8H7Cl2F2NO5S2 and a molecular weight of 370.18 g/mol. Its IUPAC name is [3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate.

Molecular Properties

Compound Name[3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate
PubChem CID88705330
Molecular FormulaC8H7Cl2F2NO5S2
Molecular Weight370.18 g/mol
Exact Mass368.91
IUPAC Name[3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate
SMILESCS(=O)(=O)ONc1ccc(S(=O)(=O)C(F)(F)Cl)c(Cl)c1
InChIInChI=1S/C8H7Cl2F2NO5S2/c1-19(14,15)18-13-5-2-3-7(6(9)4-5)20(16,17)8(10,11)12/h2-4,13H,1H3
InChIKeyGGXPDSOCSJVMJC-UHFFFAOYSA-N
XLogP2.21
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.18
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate?
The IUPAC name of [3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate (CID 88705330) is [3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate.
What is the SMILES notation for [3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate?
The canonical SMILES for [3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate is CS(=O)(=O)ONc1ccc(S(=O)(=O)C(F)(F)Cl)c(Cl)c1.
What is the InChIKey of [3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate?
The InChIKey is GGXPDSOCSJVMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2F2NO5S2/c1-19(14,15)18-13-5-2-3-7(6(9)4-5)20(16,17)8(10,11)12/h2-4,13H,1H3.
What are the key properties of [3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate?
[3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate has a molecular weight of 370.18 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[chloro(difluoro)methyl]sulfonylanilino] methanesulfonate is sourced from PubChem (CID 88705330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).