6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate

C19H19BrN2O6S — CID 139798351

IUPAC6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate
SMILESO=C(OCCCCCCSc1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H19BrN2O6S/c20-15-5-7-18(8-6-15)29-10-4-2-1-3-9-28-19(23)14-11-16(21(24)25)13-17(12-14)22(26)27/h5-8,11-13H,1-4,9-10H2
InChIKeyCEGJCQGNISUFFO-UHFFFAOYSA-N
MW483.34 g/mol
LogP5.78
Rot. Bonds11

About 6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate

6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate (PubChem CID 139798351) has the molecular formula C19H19BrN2O6S and a molecular weight of 483.34 g/mol. Its IUPAC name is 6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate
PubChem CID139798351
Molecular FormulaC19H19BrN2O6S
Molecular Weight483.34 g/mol
Exact Mass482.01
IUPAC Name6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate
SMILESO=C(OCCCCCCSc1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H19BrN2O6S/c20-15-5-7-18(8-6-15)29-10-4-2-1-3-9-28-19(23)14-11-16(21(24)25)13-17(12-14)22(26)27/h5-8,11-13H,1-4,9-10H2
InChIKeyCEGJCQGNISUFFO-UHFFFAOYSA-N
XLogP5.78
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.34
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate?
The IUPAC name of 6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate (CID 139798351) is 6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate.
What is the SMILES notation for 6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate?
The canonical SMILES for 6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate is O=C(OCCCCCCSc1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate?
The InChIKey is CEGJCQGNISUFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O6S/c20-15-5-7-18(8-6-15)29-10-4-2-1-3-9-28-19(23)14-11-16(21(24)25)13-17(12-14)22(26)27/h5-8,11-13H,1-4,9-10H2.
What are the key properties of 6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate?
6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate has a molecular weight of 483.34 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate is sourced from PubChem (CID 139798351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).