tert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate

C17H26FNO8S2 — CID 10434164

IUPACtert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c(F)c1
InChIInChI=1S/C17H26FNO8S2/c1-17(2,3)27-16(20)13-6-7-15(14(18)12-13)19(8-10-25-28(4,21)22)9-11-26-29(5,23)24/h6-7,12H,8-11H2,1-5H3
InChIKeyCCGOULDYJXQCOC-UHFFFAOYSA-N
MW455.53 g/mol
LogP1.54
Rot. Bonds10

About tert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate

tert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate (PubChem CID 10434164) has the molecular formula C17H26FNO8S2 and a molecular weight of 455.53 g/mol. Its IUPAC name is tert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate
PubChem CID10434164
Molecular FormulaC17H26FNO8S2
Molecular Weight455.53 g/mol
Exact Mass455.11
IUPAC Nametert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c(F)c1
InChIInChI=1S/C17H26FNO8S2/c1-17(2,3)27-16(20)13-6-7-15(14(18)12-13)19(8-10-25-28(4,21)22)9-11-26-29(5,23)24/h6-7,12H,8-11H2,1-5H3
InChIKeyCCGOULDYJXQCOC-UHFFFAOYSA-N
XLogP1.54
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate?
The IUPAC name of tert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate (CID 10434164) is tert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c(F)c1.
What is the InChIKey of tert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate?
The InChIKey is CCGOULDYJXQCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO8S2/c1-17(2,3)27-16(20)13-6-7-15(14(18)12-13)19(8-10-25-28(4,21)22)9-11-26-29(5,23)24/h6-7,12H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate?
tert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate has a molecular weight of 455.53 g/mol, XLogP of 1.54, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[bis(2-methylsulfonyloxyethyl)amino]-3-fluorobenzoate is sourced from PubChem (CID 10434164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).