(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate

C12H15NO3S — CID 168756659

IUPAC(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
SMILES[C-]#[N+]C(C)(C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO3S/c1-10-5-7-11(8-6-10)17(14,15)16-9-12(2,3)13-4/h5-8H,9H2,1-3H3
InChIKeyYSAZZHMMBOPCEX-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.40
Rot. Bonds4

About (2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate

(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate (PubChem CID 168756659) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
PubChem CID168756659
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
SMILES[C-]#[N+]C(C)(C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO3S/c1-10-5-7-11(8-6-10)17(14,15)16-9-12(2,3)13-4/h5-8H,9H2,1-3H3
InChIKeyYSAZZHMMBOPCEX-UHFFFAOYSA-N
XLogP2.40
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 90346498
[2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate
CID 87536862
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254

Frequently Asked Questions

What is the IUPAC name of (2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate (CID 168756659) is (2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate is [C-]#[N+]C(C)(C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate?
The InChIKey is YSAZZHMMBOPCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-10-5-7-11(8-6-10)17(14,15)16-9-12(2,3)13-4/h5-8H,9H2,1-3H3.
What are the key properties of (2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate?
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate has a molecular weight of 253.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 168756659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).