2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid

C15H19NO4S — CID 87406047

IUPAC2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid
SMILES[C-]#[N+]C(C(C(=O)O)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO4S/c1-10-6-8-11(9-7-10)21(19,20)13(16-5)12(14(17)18)15(2,3)4/h6-9,12-13H,1-4H3,(H,17,18)
InChIKeyJXJRXRUGWITXMF-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.76
Rot. Bonds4

About 2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid

2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid (PubChem CID 87406047) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid
PubChem CID87406047
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid
SMILES[C-]#[N+]C(C(C(=O)O)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO4S/c1-10-6-8-11(9-7-10)21(19,20)13(16-5)12(14(17)18)15(2,3)4/h6-9,12-13H,1-4H3,(H,17,18)
InChIKeyJXJRXRUGWITXMF-UHFFFAOYSA-N
XLogP2.76
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid
CID 67722902
1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 131742786
1-chloro-2-methyl-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 10849115
N-[2,2-dimethyl-1-(4-methylphenyl)sulfonylpropyl]formamide
CID 11032895
3-methoxy-2-(4-methylphenyl)sulfonyl-3-oxopropanoic acid
CID 20771567
3,3-dimethyl-1-(4-methylphenyl)sulfonyl-1-phenylsulfanylbutan-2-one
CID 15700556
3-(4-methylphenyl)sulfonylbutanoic acid
CID 15758469
(2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid
CID 159640251
4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid
CID 11953713
1-[(R)-cyclopropyl(isocyano)methyl]sulfonyl-4-methylbenzene
CID 98229937
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
1-isocyanosulfonyl-4-methylbenzene
CID 11788634

Frequently Asked Questions

What is the IUPAC name of 2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid (CID 87406047) is 2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid is [C-]#[N+]C(C(C(=O)O)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid?
The InChIKey is JXJRXRUGWITXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10-6-8-11(9-7-10)21(19,20)13(16-5)12(14(17)18)15(2,3)4/h6-9,12-13H,1-4H3,(H,17,18).
What are the key properties of 2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid?
2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87406047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).