benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate

C30H26O4S2 — CID 18965030

IUPACbenzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate
SMILESO=C(CSSCC(=O)OC(c1ccccc1)c1ccccc1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H26O4S2/c31-27(33-29(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-35-36-22-28(32)34-30(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,29-30H,21-22H2
InChIKeyIXQGXDSJMZHXFN-UHFFFAOYSA-N
MW514.67 g/mol
LogP7.03
Rot. Bonds11

About benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate

benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate (PubChem CID 18965030) has the molecular formula C30H26O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate.

Molecular Properties

Compound Namebenzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate
PubChem CID18965030
Molecular FormulaC30H26O4S2
Molecular Weight514.67 g/mol
Exact Mass514.13
IUPAC Namebenzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate
SMILESO=C(CSSCC(=O)OC(c1ccccc1)c1ccccc1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H26O4S2/c31-27(33-29(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-35-36-22-28(32)34-30(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,29-30H,21-22H2
InChIKeyIXQGXDSJMZHXFN-UHFFFAOYSA-N
XLogP7.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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benzhydryl acetate;hydrazine
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benzhydryl 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate?
The IUPAC name of benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate (CID 18965030) is benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate.
What is the SMILES notation for benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate?
The canonical SMILES for benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate is O=C(CSSCC(=O)OC(c1ccccc1)c1ccccc1)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate?
The InChIKey is IXQGXDSJMZHXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O4S2/c31-27(33-29(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-35-36-22-28(32)34-30(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,29-30H,21-22H2.
What are the key properties of benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate?
benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate has a molecular weight of 514.67 g/mol, XLogP of 7.03, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(2-benzhydryloxy-2-oxoethyl)disulfanyl]acetate is sourced from PubChem (CID 18965030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).