1-isocyanosulfonyl-4-methylbenzene

C8H7NO2S — CID 11788634

IUPAC1-isocyanosulfonyl-4-methylbenzene
SMILES[C-]#[N+]S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C8H7NO2S/c1-7-3-5-8(6-4-7)12(10,11)9-2/h3-6H,1H3
InChIKeyPAJALBWYDSQWAV-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.60
Rot. Bonds1

About 1-isocyanosulfonyl-4-methylbenzene

1-isocyanosulfonyl-4-methylbenzene (PubChem CID 11788634) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 1-isocyanosulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-isocyanosulfonyl-4-methylbenzene
PubChem CID11788634
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name1-isocyanosulfonyl-4-methylbenzene
SMILES[C-]#[N+]S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C8H7NO2S/c1-7-3-5-8(6-4-7)12(10,11)9-2/h3-6H,1H3
InChIKeyPAJALBWYDSQWAV-UHFFFAOYSA-N
XLogP1.60
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
(4-methylphenyl)sulfonyloxidanium
CID 5175018
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
4-methylbenzenesulfonic acid
CID 157221593
CID 173032545
CID 173032545
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806

Frequently Asked Questions

What is the IUPAC name of 1-isocyanosulfonyl-4-methylbenzene?
The IUPAC name of 1-isocyanosulfonyl-4-methylbenzene (CID 11788634) is 1-isocyanosulfonyl-4-methylbenzene.
What is the SMILES notation for 1-isocyanosulfonyl-4-methylbenzene?
The canonical SMILES for 1-isocyanosulfonyl-4-methylbenzene is [C-]#[N+]S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-isocyanosulfonyl-4-methylbenzene?
The InChIKey is PAJALBWYDSQWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c1-7-3-5-8(6-4-7)12(10,11)9-2/h3-6H,1H3.
What are the key properties of 1-isocyanosulfonyl-4-methylbenzene?
1-isocyanosulfonyl-4-methylbenzene has a molecular weight of 181.22 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanosulfonyl-4-methylbenzene is sourced from PubChem (CID 11788634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).