tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate

C16H21NO4S — CID 58559382

IUPACtert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate
SMILES[C-]#[N+]c1ccc(S(=O)(=O)CCCC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C16H21NO4S/c1-12-11-13(8-9-14(12)17-5)22(19,20)10-6-7-15(18)21-16(2,3)4/h8-9,11H,6-7,10H2,1-4H3
InChIKeyHXPGOLCKCDGFEY-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.44
Rot. Bonds5

About tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate

tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate (PubChem CID 58559382) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate
PubChem CID58559382
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Nametert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate
SMILES[C-]#[N+]c1ccc(S(=O)(=O)CCCC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C16H21NO4S/c1-12-11-13(8-9-14(12)17-5)22(19,20)10-6-7-15(18)21-16(2,3)4/h8-9,11H,6-7,10H2,1-4H3
InChIKeyHXPGOLCKCDGFEY-UHFFFAOYSA-N
XLogP3.44
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-chloro-4-isocyano-5-methylphenyl)propanoate
CID 59377332
6-(3,4-dimethylphenyl)sulfonylhexan-2-one
CID 64642717
tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate
CID 66853285
7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid
CID 159422757
tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate
CID 59750144
ditert-butyl pentanedioate
CID 3016405
tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate
CID 158315004
methyl 4-(4-hydroxyphenyl)sulfonylbutanoate
CID 170957892
4-(4-methoxybutylsulfonyl)-1,2-dimethylbenzene
CID 56793096
tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate
CID 4988429
3-(4-ethoxy-3-methylphenyl)sulfonylpropan-1-ol
CID 116853206
tert-butyl 4-[3-[[6-chloro-4-(2-methylphenyl)pyridazin-3-yl]-methylcarbamoyl]-5-methylphenyl]sulfonylbutanoate
CID 86698481

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate?
The IUPAC name of tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate (CID 58559382) is tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate.
What is the SMILES notation for tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate?
The canonical SMILES for tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate is [C-]#[N+]c1ccc(S(=O)(=O)CCCC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate?
The InChIKey is HXPGOLCKCDGFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-12-11-13(8-9-14(12)17-5)22(19,20)10-6-7-15(18)21-16(2,3)4/h8-9,11H,6-7,10H2,1-4H3.
What are the key properties of tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate?
tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate has a molecular weight of 323.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-isocyano-3-methylphenyl)sulfonylbutanoate is sourced from PubChem (CID 58559382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).