4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide

C17H21BrClO2PS — CID 175403452

IUPAC4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide
SMILESBr.CCc1cccc(PCc2ccc(S(=O)(=O)Cl)cc2)c1CC
InChIInChI=1S/C17H20ClO2PS.BrH/c1-3-14-6-5-7-17(16(14)4-2)21-12-13-8-10-15(11-9-13)22(18,19)20;/h5-11,21H,3-4,12H2,1-2H3;1H
InChIKeyILWXNEWTVSNFSU-UHFFFAOYSA-N
MW435.75 g/mol
LogP4.82
Rot. Bonds6

About 4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide

4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide (PubChem CID 175403452) has the molecular formula C17H21BrClO2PS and a molecular weight of 435.75 g/mol. Its IUPAC name is 4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide.

Molecular Properties

Compound Name4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide
PubChem CID175403452
Molecular FormulaC17H21BrClO2PS
Molecular Weight435.75 g/mol
Exact Mass433.99
IUPAC Name4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide
SMILESBr.CCc1cccc(PCc2ccc(S(=O)(=O)Cl)cc2)c1CC
InChIInChI=1S/C17H20ClO2PS.BrH/c1-3-14-6-5-7-17(16(14)4-2)21-12-13-8-10-15(11-9-13)22(18,19)20;/h5-11,21H,3-4,12H2,1-2H3;1H
InChIKeyILWXNEWTVSNFSU-UHFFFAOYSA-N
XLogP4.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.75
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide?
The IUPAC name of 4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide (CID 175403452) is 4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide.
What is the SMILES notation for 4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide?
The canonical SMILES for 4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide is Br.CCc1cccc(PCc2ccc(S(=O)(=O)Cl)cc2)c1CC.
What is the InChIKey of 4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide?
The InChIKey is ILWXNEWTVSNFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClO2PS.BrH/c1-3-14-6-5-7-17(16(14)4-2)21-12-13-8-10-15(11-9-13)22(18,19)20;/h5-11,21H,3-4,12H2,1-2H3;1H.
What are the key properties of 4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide?
4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide has a molecular weight of 435.75 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-diethylphenyl)phosphanylmethyl]benzenesulfonyl chloride;hydrobromide is sourced from PubChem (CID 175403452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).