tert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate

C18H34F2O2S — CID 87339789

IUPACtert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCCC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34F2O2S/c1-5-6-9-12-15(17(21)22-18(2,3)4)23-14-11-8-7-10-13-16(19)20/h15-16H,5-14H2,1-4H3
InChIKeyDPNSRTABSKJWSB-UHFFFAOYSA-N
MW352.53 g/mol
LogP6.23
Rot. Bonds13

About tert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate

tert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate (PubChem CID 87339789) has the molecular formula C18H34F2O2S and a molecular weight of 352.53 g/mol. Its IUPAC name is tert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate.

Molecular Properties

Compound Nametert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate
PubChem CID87339789
Molecular FormulaC18H34F2O2S
Molecular Weight352.53 g/mol
Exact Mass352.22
IUPAC Nametert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCCC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H34F2O2S/c1-5-6-9-12-15(17(21)22-18(2,3)4)23-14-11-8-7-10-13-16(19)20/h15-16H,5-14H2,1-4H3
InChIKeyDPNSRTABSKJWSB-UHFFFAOYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.53
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate?
The IUPAC name of tert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate (CID 87339789) is tert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate.
What is the SMILES notation for tert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate?
The canonical SMILES for tert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate is CCCCCC(SCCCCCCC(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate?
The InChIKey is DPNSRTABSKJWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F2O2S/c1-5-6-9-12-15(17(21)22-18(2,3)4)23-14-11-8-7-10-13-16(19)20/h15-16H,5-14H2,1-4H3.
What are the key properties of tert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate?
tert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate has a molecular weight of 352.53 g/mol, XLogP of 6.23, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7,7-difluoroheptylsulfanyl)heptanoate is sourced from PubChem (CID 87339789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).