tert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate

C23H38FNO4S — CID 135027224

IUPACtert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(CCCCCCCCCC(C)F)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H38FNO4S/c1-19-14-16-21(17-15-19)30(27,28)25(22(26)29-23(3,4)5)18-12-10-8-6-7-9-11-13-20(2)24/h14-17,20H,6-13,18H2,1-5H3
InChIKeyRTSQKANQJLDUGO-UHFFFAOYSA-N
MW443.63 g/mol
LogP6.40
Rot. Bonds12

About tert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate

tert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 135027224) has the molecular formula C23H38FNO4S and a molecular weight of 443.63 g/mol. Its IUPAC name is tert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID135027224
Molecular FormulaC23H38FNO4S
Molecular Weight443.63 g/mol
Exact Mass443.25
IUPAC Nametert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(CCCCCCCCCC(C)F)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H38FNO4S/c1-19-14-16-21(17-15-19)30(27,28)25(22(26)29-23(3,4)5)18-12-10-8-6-7-9-11-13-20(2)24/h14-17,20H,6-13,18H2,1-5H3
InChIKeyRTSQKANQJLDUGO-UHFFFAOYSA-N
XLogP6.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of tert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate (CID 135027224) is tert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for tert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)N(CCCCCCCCCC(C)F)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is RTSQKANQJLDUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FNO4S/c1-19-14-16-21(17-15-19)30(27,28)25(22(26)29-23(3,4)5)18-12-10-8-6-7-9-11-13-20(2)24/h14-17,20H,6-13,18H2,1-5H3.
What are the key properties of tert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate?
tert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 443.63 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(10-fluoroundecyl)-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 135027224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).