octan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate

C21H35NO5S — CID 10621685

IUPACoctan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCCCCCCC(C)OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H35NO5S/c1-7-8-9-10-12-17(6)26-21(23)22-28(24,25)27-20-18(15(2)3)13-11-14-19(20)16(4)5/h11,13-17H,7-10,12H2,1-6H3,(H,22,23)
InChIKeyMQUTYJCAQZHNQY-UHFFFAOYSA-N
MW413.58 g/mol
LogP5.64
Rot. Bonds11

About octan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate

octan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (PubChem CID 10621685) has the molecular formula C21H35NO5S and a molecular weight of 413.58 g/mol. Its IUPAC name is octan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.

Molecular Properties

Compound Nameoctan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
PubChem CID10621685
Molecular FormulaC21H35NO5S
Molecular Weight413.58 g/mol
Exact Mass413.22
IUPAC Nameoctan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCCCCCCC(C)OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H35NO5S/c1-7-8-9-10-12-17(6)26-21(23)22-28(24,25)27-20-18(15(2)3)13-11-14-19(20)16(4)5/h11,13-17H,7-10,12H2,1-6H3,(H,22,23)
InChIKeyMQUTYJCAQZHNQY-UHFFFAOYSA-N
XLogP5.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

PD 138142
CID 3025787
+/-(1-Methyl-Tridecyloxycarbonyl)-carbamic acid 2,6-diisopropyl-phenyl ester
CID 9955974
Decyloxycarbonyl-carbamic acid 2,6-diisopropyl-phenyl ester
CID 10001351
+/-(1-Methyl-Nonyloxycarbonyl)-carbamic acid 2,6-diisopropyl-phenyl ester
CID 10001352
+/-(1-Methyl-Undecyloxycarbonyl)-carbamic acid 2,6-diisopropyl-phenyl ester
CID 10048522
Hexyloxycarbonyl-carbamic acid 2,6-diisopropyl-phenyl ester
CID 10337905
Undecyloxycarbonyl-carbamic acid 2,6-diisopropyl-phenyl ester
CID 10387375
Octadecyloxycarbonyl-carbamic acid 2,6-diisopropyl-phenyl ester
CID 10391874
Octyloxycarbonyl-carbamic acid 2,6-diisopropyl-phenyl ester
CID 10429693
(R)(1-Methyl-Hexyloxycarbonyl)-carbamic acid 2,6-diisopropyl-phenyl ester
CID 10451366
Hexadecyloxycarbonyl-carbamic acid 2,6-diisopropyl-phenyl ester
CID 10480700
+/-(1-Methyl-Octyloxycarbonyl)-carbamic acid 2,6-diisopropyl-phenyl ester
CID 9977785

Frequently Asked Questions

What is the IUPAC name of octan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The IUPAC name of octan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (CID 10621685) is octan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.
What is the SMILES notation for octan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The canonical SMILES for octan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is CCCCCCC(C)OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of octan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The InChIKey is MQUTYJCAQZHNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO5S/c1-7-8-9-10-12-17(6)26-21(23)22-28(24,25)27-20-18(15(2)3)13-11-14-19(20)16(4)5/h11,13-17H,7-10,12H2,1-6H3,(H,22,23).
What are the key properties of octan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
octan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate has a molecular weight of 413.58 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is sourced from PubChem (CID 10621685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).