tert-butyl 6-sulfamoylhexanoate

C10H21NO4S — CID 167520974

IUPACtert-butyl 6-sulfamoylhexanoate
SMILESCC(C)(C)OC(=O)CCCCCS(N)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-10(2,3)15-9(12)7-5-4-6-8-16(11,13)14/h4-8H2,1-3H3,(H2,11,13,14)
InChIKeyXDSRQSXDUKBUQZ-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.18
Rot. Bonds6

About tert-butyl 6-sulfamoylhexanoate

tert-butyl 6-sulfamoylhexanoate (PubChem CID 167520974) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is tert-butyl 6-sulfamoylhexanoate.

Molecular Properties

Compound Nametert-butyl 6-sulfamoylhexanoate
PubChem CID167520974
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Nametert-butyl 6-sulfamoylhexanoate
SMILESCC(C)(C)OC(=O)CCCCCS(N)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-10(2,3)15-9(12)7-5-4-6-8-16(11,13)14/h4-8H2,1-3H3,(H2,11,13,14)
InChIKeyXDSRQSXDUKBUQZ-UHFFFAOYSA-N
XLogP1.18
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl N-(5-sulfamoylpentyl)carbamate
CID 166997835
ditert-butyl pentanedioate
CID 3016405
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907
tert-butyl 12-chlorododecanoate
CID 155893322
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl 18-chlorooctadecanoate
CID 155896070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-sulfamoylhexanoate?
The IUPAC name of tert-butyl 6-sulfamoylhexanoate (CID 167520974) is tert-butyl 6-sulfamoylhexanoate.
What is the SMILES notation for tert-butyl 6-sulfamoylhexanoate?
The canonical SMILES for tert-butyl 6-sulfamoylhexanoate is CC(C)(C)OC(=O)CCCCCS(N)(=O)=O.
What is the InChIKey of tert-butyl 6-sulfamoylhexanoate?
The InChIKey is XDSRQSXDUKBUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-10(2,3)15-9(12)7-5-4-6-8-16(11,13)14/h4-8H2,1-3H3,(H2,11,13,14).
What are the key properties of tert-butyl 6-sulfamoylhexanoate?
tert-butyl 6-sulfamoylhexanoate has a molecular weight of 251.35 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-sulfamoylhexanoate is sourced from PubChem (CID 167520974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).