[7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate

C31H28Cl2O8S2 — CID 58769497

IUPAC[7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate
SMILESCCC(=O)OOSc1cc(S(=O)(=O)OCC(C)(C)C)cc2ccc(Oc3ccc(C(=O)c4cc(Cl)ccc4Cl)cc3)cc12
InChIInChI=1S/C31H28Cl2O8S2/c1-5-29(34)40-41-42-28-17-24(43(36,37)38-18-31(2,3)4)14-20-8-12-23(16-25(20)28)39-22-10-6-19(7-11-22)30(35)26-15-21(32)9-13-27(26)33/h6-17H,5,18H2,1-4H3
InChIKeyHOLWXKFLFADSRT-UHFFFAOYSA-N
MW663.60 g/mol
LogP8.81
Rot. Bonds11

About [7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate

[7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate (PubChem CID 58769497) has the molecular formula C31H28Cl2O8S2 and a molecular weight of 663.60 g/mol. Its IUPAC name is [7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate.

Molecular Properties

Compound Name[7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate
PubChem CID58769497
Molecular FormulaC31H28Cl2O8S2
Molecular Weight663.60 g/mol
Exact Mass662.06
IUPAC Name[7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate
SMILESCCC(=O)OOSc1cc(S(=O)(=O)OCC(C)(C)C)cc2ccc(Oc3ccc(C(=O)c4cc(Cl)ccc4Cl)cc3)cc12
InChIInChI=1S/C31H28Cl2O8S2/c1-5-29(34)40-41-42-28-17-24(43(36,37)38-18-31(2,3)4)14-20-8-12-23(16-25(20)28)39-22-10-6-19(7-11-22)30(35)26-15-21(32)9-13-27(26)33/h6-17H,5,18H2,1-4H3
InChIKeyHOLWXKFLFADSRT-UHFFFAOYSA-N
XLogP8.81
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.60
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate?
The IUPAC name of [7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate (CID 58769497) is [7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate.
What is the SMILES notation for [7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate?
The canonical SMILES for [7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate is CCC(=O)OOSc1cc(S(=O)(=O)OCC(C)(C)C)cc2ccc(Oc3ccc(C(=O)c4cc(Cl)ccc4Cl)cc3)cc12.
What is the InChIKey of [7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate?
The InChIKey is HOLWXKFLFADSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2O8S2/c1-5-29(34)40-41-42-28-17-24(43(36,37)38-18-31(2,3)4)14-20-8-12-23(16-25(20)28)39-22-10-6-19(7-11-22)30(35)26-15-21(32)9-13-27(26)33/h6-17H,5,18H2,1-4H3.
What are the key properties of [7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate?
[7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate has a molecular weight of 663.60 g/mol, XLogP of 8.81, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(2,5-dichlorobenzoyl)phenoxy]-3-(2,2-dimethylpropoxysulfonyl)naphthalen-1-yl]sulfanyl propaneperoxoate is sourced from PubChem (CID 58769497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).