1-isocyanoethylsulfonylbenzene

C9H9NO2S — CID 141249336

IUPAC1-isocyanoethylsulfonylbenzene
SMILES[C-]#[N+]C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9NO2S/c1-8(10-2)13(11,12)9-6-4-3-5-7-9/h3-8H,1H3
InChIKeyWSBLSUZIPMSRLJ-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.73
Rot. Bonds2

About 1-isocyanoethylsulfonylbenzene

1-isocyanoethylsulfonylbenzene (PubChem CID 141249336) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 1-isocyanoethylsulfonylbenzene.

Molecular Properties

Compound Name1-isocyanoethylsulfonylbenzene
PubChem CID141249336
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name1-isocyanoethylsulfonylbenzene
SMILES[C-]#[N+]C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H9NO2S/c1-8(10-2)13(11,12)9-6-4-3-5-7-9/h3-8H,1H3
InChIKeyWSBLSUZIPMSRLJ-UHFFFAOYSA-N
XLogP1.73
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.73
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-bromoethylsulfonylbenzene
CID 13411545
1-(benzenesulfonyl)ethylsulfanylbenzene
CID 10869623
1-(1-ethoxyethoxy)ethylsulfonylbenzene
CID 12656509
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
[(Z)-pent-3-en-2-yl]sulfonylbenzene
CID 146400079
1-(benzenesulfonyl)-1-chloropropan-2-ol
CID 70438780
2,7-bis(benzenesulfonyl)octane-4,5-diol
CID 86168417
4-(benzenesulfonyl)pentan-2-ol
CID 12920591
2-(benzenesulfonyl)pentan-3-ol
CID 62918399
benzenesulfonamide;2-methylpropane
CID 157350693
4-[1-(benzenesulfonyl)ethyl]phenol
CID 44605384
[chloro(methylsulfinyl)methyl]sulfonylbenzene
CID 89140865

Frequently Asked Questions

What is the IUPAC name of 1-isocyanoethylsulfonylbenzene?
The IUPAC name of 1-isocyanoethylsulfonylbenzene (CID 141249336) is 1-isocyanoethylsulfonylbenzene.
What is the SMILES notation for 1-isocyanoethylsulfonylbenzene?
The canonical SMILES for 1-isocyanoethylsulfonylbenzene is [C-]#[N+]C(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-isocyanoethylsulfonylbenzene?
The InChIKey is WSBLSUZIPMSRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-8(10-2)13(11,12)9-6-4-3-5-7-9/h3-8H,1H3.
What are the key properties of 1-isocyanoethylsulfonylbenzene?
1-isocyanoethylsulfonylbenzene has a molecular weight of 195.24 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanoethylsulfonylbenzene is sourced from PubChem (CID 141249336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).