3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride

C10H12Cl3NO5S2 — CID 63245920

IUPAC3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride
SMILESCCOCCS(=O)(=O)Nc1c(Cl)cc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C10H12Cl3NO5S2/c1-2-19-3-4-20(15,16)14-10-8(11)5-7(6-9(10)12)21(13,17)18/h5-6,14H,2-4H2,1H3
InChIKeyRWHZPDWPQXAXEP-UHFFFAOYSA-N
MW396.70 g/mol
LogP2.70
Rot. Bonds7

About 3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride

3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride (PubChem CID 63245920) has the molecular formula C10H12Cl3NO5S2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride
PubChem CID63245920
Molecular FormulaC10H12Cl3NO5S2
Molecular Weight396.70 g/mol
Exact Mass394.92
IUPAC Name3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride
SMILESCCOCCS(=O)(=O)Nc1c(Cl)cc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C10H12Cl3NO5S2/c1-2-19-3-4-20(15,16)14-10-8(11)5-7(6-9(10)12)21(13,17)18/h5-6,14H,2-4H2,1H3
InChIKeyRWHZPDWPQXAXEP-UHFFFAOYSA-N
XLogP2.70
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.70
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride?
The IUPAC name of 3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride (CID 63245920) is 3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride?
The canonical SMILES for 3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride is CCOCCS(=O)(=O)Nc1c(Cl)cc(S(=O)(=O)Cl)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride?
The InChIKey is RWHZPDWPQXAXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl3NO5S2/c1-2-19-3-4-20(15,16)14-10-8(11)5-7(6-9(10)12)21(13,17)18/h5-6,14H,2-4H2,1H3.
What are the key properties of 3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride?
3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride has a molecular weight of 396.70 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(2-ethoxyethylsulfonylamino)benzenesulfonyl chloride is sourced from PubChem (CID 63245920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).