1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate

C14H26O8S — CID 56999626

IUPAC1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate
SMILESCCCCOC(=O)OC(C)S(=O)(=O)C(C)OC(=O)OCCCC
InChIInChI=1S/C14H26O8S/c1-5-7-9-19-13(15)21-11(3)23(17,18)12(4)22-14(16)20-10-8-6-2/h11-12H,5-10H2,1-4H3
InChIKeyDZQAGLKXXGUTOS-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.00
Rot. Bonds10

About 1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate

1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate (PubChem CID 56999626) has the molecular formula C14H26O8S and a molecular weight of 354.42 g/mol. Its IUPAC name is 1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate.

Molecular Properties

Compound Name1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate
PubChem CID56999626
Molecular FormulaC14H26O8S
Molecular Weight354.42 g/mol
Exact Mass354.13
IUPAC Name1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate
SMILESCCCCOC(=O)OC(C)S(=O)(=O)C(C)OC(=O)OCCCC
InChIInChI=1S/C14H26O8S/c1-5-7-9-19-13(15)21-11(3)23(17,18)12(4)22-14(16)20-10-8-6-2/h11-12H,5-10H2,1-4H3
InChIKeyDZQAGLKXXGUTOS-UHFFFAOYSA-N
XLogP3.00
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate?
The IUPAC name of 1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate (CID 56999626) is 1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate.
What is the SMILES notation for 1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate?
The canonical SMILES for 1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate is CCCCOC(=O)OC(C)S(=O)(=O)C(C)OC(=O)OCCCC.
What is the InChIKey of 1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate?
The InChIKey is DZQAGLKXXGUTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O8S/c1-5-7-9-19-13(15)21-11(3)23(17,18)12(4)22-14(16)20-10-8-6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of 1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate?
1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate has a molecular weight of 354.42 g/mol, XLogP of 3.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butoxycarbonyloxyethylsulfonyl)ethyl butyl carbonate is sourced from PubChem (CID 56999626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).