1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene

C9H7ClFNO3S — CID 117413965

IUPAC1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1c(F)cc(CN=C=O)cc1Cl
InChIInChI=1S/C9H7ClFNO3S/c1-16(14,15)9-7(10)2-6(3-8(9)11)4-12-5-13/h2-3H,4H2,1H3
InChIKeyAQYHHBJYADYSBR-UHFFFAOYSA-N
MW263.68 g/mol
LogP1.72
Rot. Bonds3

About 1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene

1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene (PubChem CID 117413965) has the molecular formula C9H7ClFNO3S and a molecular weight of 263.68 g/mol. Its IUPAC name is 1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene
PubChem CID117413965
Molecular FormulaC9H7ClFNO3S
Molecular Weight263.68 g/mol
Exact Mass262.98
IUPAC Name1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene
SMILESCS(=O)(=O)c1c(F)cc(CN=C=O)cc1Cl
InChIInChI=1S/C9H7ClFNO3S/c1-16(14,15)9-7(10)2-6(3-8(9)11)4-12-5-13/h2-3H,4H2,1H3
InChIKeyAQYHHBJYADYSBR-UHFFFAOYSA-N
XLogP1.72
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 51.72
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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Related Compounds

2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol
CID 117286578
3-fluoro-5-(isocyanatomethyl)-2-methoxyphenol
CID 117286579
7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole
CID 117310745
2-(3,5-difluoro-4-methylsulfonylphenyl)ethanamine
CID 117341937
4-chloro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
CID 117296989
1-chloro-3-fluoro-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117366456
3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene
CID 117114804
1-bromo-5-(isocyanatomethyl)-2,3-bis(methylsulfanyl)benzene
CID 117489439
1,2,4,5-tetrafluoro-3-(isocyanatomethyl)benzene
CID 83402378
1-chloro-3-fluoro-5-(fluoromethyl)-2-methylbenzene
CID 131073233
2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene
CID 166666897
1-(isocyanatomethyl)-2,5-dimethoxy-4-methylsulfonylbenzene
CID 117430855

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene?
The IUPAC name of 1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene (CID 117413965) is 1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene.
What is the SMILES notation for 1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene?
The canonical SMILES for 1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene is CS(=O)(=O)c1c(F)cc(CN=C=O)cc1Cl.
What is the InChIKey of 1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene?
The InChIKey is AQYHHBJYADYSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO3S/c1-16(14,15)9-7(10)2-6(3-8(9)11)4-12-5-13/h2-3H,4H2,1H3.
What are the key properties of 1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene?
1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene has a molecular weight of 263.68 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-5-(isocyanatomethyl)-2-methylsulfonylbenzene is sourced from PubChem (CID 117413965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).