[(4-hexylphenyl)-diphenylmethyl] thiohypochlorite

C25H27ClS — CID 22894487

IUPAC[(4-hexylphenyl)-diphenylmethyl] thiohypochlorite
SMILESCCCCCCc1ccc(C(SCl)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H27ClS/c1-2-3-4-7-12-21-17-19-24(20-18-21)25(27-26,22-13-8-5-9-14-22)23-15-10-6-11-16-23/h5-6,8-11,13-20H,2-4,7,12H2,1H3
InChIKeyNLPLQFSANJQRIB-UHFFFAOYSA-N
MW395.01 g/mol
LogP7.99
Rot. Bonds9

About [(4-hexylphenyl)-diphenylmethyl] thiohypochlorite

[(4-hexylphenyl)-diphenylmethyl] thiohypochlorite (PubChem CID 22894487) has the molecular formula C25H27ClS and a molecular weight of 395.01 g/mol. Its IUPAC name is [(4-hexylphenyl)-diphenylmethyl] thiohypochlorite.

Molecular Properties

Compound Name[(4-hexylphenyl)-diphenylmethyl] thiohypochlorite
PubChem CID22894487
Molecular FormulaC25H27ClS
Molecular Weight395.01 g/mol
Exact Mass394.15
IUPAC Name[(4-hexylphenyl)-diphenylmethyl] thiohypochlorite
SMILESCCCCCCc1ccc(C(SCl)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H27ClS/c1-2-3-4-7-12-21-17-19-24(20-18-21)25(27-26,22-13-8-5-9-14-22)23-15-10-6-11-16-23/h5-6,8-11,13-20H,2-4,7,12H2,1H3
InChIKeyNLPLQFSANJQRIB-UHFFFAOYSA-N
XLogP7.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.01
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 67791041
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Frequently Asked Questions

What is the IUPAC name of [(4-hexylphenyl)-diphenylmethyl] thiohypochlorite?
The IUPAC name of [(4-hexylphenyl)-diphenylmethyl] thiohypochlorite (CID 22894487) is [(4-hexylphenyl)-diphenylmethyl] thiohypochlorite.
What is the SMILES notation for [(4-hexylphenyl)-diphenylmethyl] thiohypochlorite?
The canonical SMILES for [(4-hexylphenyl)-diphenylmethyl] thiohypochlorite is CCCCCCc1ccc(C(SCl)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-hexylphenyl)-diphenylmethyl] thiohypochlorite?
The InChIKey is NLPLQFSANJQRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClS/c1-2-3-4-7-12-21-17-19-24(20-18-21)25(27-26,22-13-8-5-9-14-22)23-15-10-6-11-16-23/h5-6,8-11,13-20H,2-4,7,12H2,1H3.
What are the key properties of [(4-hexylphenyl)-diphenylmethyl] thiohypochlorite?
[(4-hexylphenyl)-diphenylmethyl] thiohypochlorite has a molecular weight of 395.01 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-hexylphenyl)-diphenylmethyl] thiohypochlorite is sourced from PubChem (CID 22894487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).