[4-(isocyanatomethyl)phenyl] methanesulfonate

C9H9NO4S — CID 117326404

IUPAC[4-(isocyanatomethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN=C=O)cc1
InChIInChI=1S/C9H9NO4S/c1-15(12,13)14-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3
InChIKeyDTEFFIRSUQXZAK-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.86
Rot. Bonds4

About [4-(isocyanatomethyl)phenyl] methanesulfonate

[4-(isocyanatomethyl)phenyl] methanesulfonate (PubChem CID 117326404) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is [4-(isocyanatomethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(isocyanatomethyl)phenyl] methanesulfonate
PubChem CID117326404
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name[4-(isocyanatomethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN=C=O)cc1
InChIInChI=1S/C9H9NO4S/c1-15(12,13)14-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3
InChIKeyDTEFFIRSUQXZAK-UHFFFAOYSA-N
XLogP0.86
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(isocyanatomethyl)-4-(2-methylpropoxy)benzene
CID 57430093
[4-(2-sulfanylethyl)phenyl] methanesulfonate
CID 86650297
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
1-(isocyanatomethyl)-4-(2-methylbutoxy)benzene
CID 163837675
1-iodo-4-(isocyanatomethyl)benzene
CID 16744589
[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate
CID 87845434
(4-hydroxyphenyl) methanesulfonate
CID 572998
1-(isocyanatomethyl)-2,3-dimethoxy-4-methylsulfonylbenzene
CID 117430857
(4-methylsulfonyloxyphenyl) chloromethanesulfonate
CID 15611778
[4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate
CID 4131650
[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate
CID 22336580
ethyl 4-methylsulfonyloxybenzoate
CID 87275831

Frequently Asked Questions

What is the IUPAC name of [4-(isocyanatomethyl)phenyl] methanesulfonate?
The IUPAC name of [4-(isocyanatomethyl)phenyl] methanesulfonate (CID 117326404) is [4-(isocyanatomethyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(isocyanatomethyl)phenyl] methanesulfonate?
The canonical SMILES for [4-(isocyanatomethyl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(CN=C=O)cc1.
What is the InChIKey of [4-(isocyanatomethyl)phenyl] methanesulfonate?
The InChIKey is DTEFFIRSUQXZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-15(12,13)14-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3.
What are the key properties of [4-(isocyanatomethyl)phenyl] methanesulfonate?
[4-(isocyanatomethyl)phenyl] methanesulfonate has a molecular weight of 227.24 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(isocyanatomethyl)phenyl] methanesulfonate is sourced from PubChem (CID 117326404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).