isocyanic acid;1-methyl-3-methylsulfonylbenzene

C9H11NO3S — CID 159682691

IUPACisocyanic acid;1-methyl-3-methylsulfonylbenzene
SMILESCc1cccc(S(C)(=O)=O)c1.N=C=O
InChIInChI=1S/C8H10O2S.CHNO/c1-7-4-3-5-8(6-7)11(2,9)10;2-1-3/h3-6H,1-2H3;2H
InChIKeyMVKBUBDEXFIMRQ-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.30
Rot. Bonds1

About isocyanic acid;1-methyl-3-methylsulfonylbenzene

isocyanic acid;1-methyl-3-methylsulfonylbenzene (PubChem CID 159682691) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is isocyanic acid;1-methyl-3-methylsulfonylbenzene.

Molecular Properties

Compound Nameisocyanic acid;1-methyl-3-methylsulfonylbenzene
PubChem CID159682691
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Nameisocyanic acid;1-methyl-3-methylsulfonylbenzene
SMILESCc1cccc(S(C)(=O)=O)c1.N=C=O
InChIInChI=1S/C8H10O2S.CHNO/c1-7-4-3-5-8(6-7)11(2,9)10;2-1-3/h3-6H,1-2H3;2H
InChIKeyMVKBUBDEXFIMRQ-UHFFFAOYSA-N
XLogP1.30
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

isocyanic acid;methane;bis(1,3-xylene)
CID 173145941
(3-methylphenyl)sulfonylazanide
CID 158627668
3-methylbenzenesulfonamide
CID 69347063
ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene
CID 143718879
sodium 3-methylbenzenesulfonate
CID 23684709
carbon dioxide;1,3-xylene
CID 160806691
methyl-(3-methylphenyl)sulfonylazanide
CID 59280538
1-methyl-3-prop-2-ynylsulfonylbenzene
CID 82368810
N-chloro-3-methylbenzenesulfonamide
CID 18672211
1-ethenylsulfonyl-3-methylbenzene
CID 62950196
1-methyl-3-(trichloromethylsulfonyl)benzene
CID 21412940
N,3-dimethylbenzenesulfonamide;ethane
CID 143402177

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;1-methyl-3-methylsulfonylbenzene?
The IUPAC name of isocyanic acid;1-methyl-3-methylsulfonylbenzene (CID 159682691) is isocyanic acid;1-methyl-3-methylsulfonylbenzene.
What is the SMILES notation for isocyanic acid;1-methyl-3-methylsulfonylbenzene?
The canonical SMILES for isocyanic acid;1-methyl-3-methylsulfonylbenzene is Cc1cccc(S(C)(=O)=O)c1.N=C=O.
What is the InChIKey of isocyanic acid;1-methyl-3-methylsulfonylbenzene?
The InChIKey is MVKBUBDEXFIMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S.CHNO/c1-7-4-3-5-8(6-7)11(2,9)10;2-1-3/h3-6H,1-2H3;2H.
What are the key properties of isocyanic acid;1-methyl-3-methylsulfonylbenzene?
isocyanic acid;1-methyl-3-methylsulfonylbenzene has a molecular weight of 213.26 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1-methyl-3-methylsulfonylbenzene is sourced from PubChem (CID 159682691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).