1-(isocyanatomethylsulfonyl)-4-methylbenzene

C9H9NO3S — CID 11789078

IUPAC1-(isocyanatomethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CN=C=O)cc1
InChIInChI=1S/C9H9NO3S/c1-8-2-4-9(5-3-8)14(12,13)7-10-6-11/h2-5H,7H2,1H3
InChIKeyIAYSDKUKIIYRRA-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.06
Rot. Bonds3

About 1-(isocyanatomethylsulfonyl)-4-methylbenzene

1-(isocyanatomethylsulfonyl)-4-methylbenzene (PubChem CID 11789078) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 1-(isocyanatomethylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(isocyanatomethylsulfonyl)-4-methylbenzene
PubChem CID11789078
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name1-(isocyanatomethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CN=C=O)cc1
InChIInChI=1S/C9H9NO3S/c1-8-2-4-9(5-3-8)14(12,13)7-10-6-11/h2-5H,7H2,1H3
InChIKeyIAYSDKUKIIYRRA-UHFFFAOYSA-N
XLogP1.06
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(isocyanatomethylsulfonyl)-4-methylbenzene (CID 11789078) is 1-(isocyanatomethylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(isocyanatomethylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(isocyanatomethylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)CN=C=O)cc1.
What is the InChIKey of 1-(isocyanatomethylsulfonyl)-4-methylbenzene?
The InChIKey is IAYSDKUKIIYRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-8-2-4-9(5-3-8)14(12,13)7-10-6-11/h2-5H,7H2,1H3.
What are the key properties of 1-(isocyanatomethylsulfonyl)-4-methylbenzene?
1-(isocyanatomethylsulfonyl)-4-methylbenzene has a molecular weight of 211.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 11789078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).