ethyl 4-fluoro-2-isocyanatobenzenesulfonate

C9H8FNO4S — CID 175496004

IUPACethyl 4-fluoro-2-isocyanatobenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(F)cc1N=C=O
InChIInChI=1S/C9H8FNO4S/c1-2-15-16(13,14)9-4-3-7(10)5-8(9)11-6-12/h3-5H,2H2,1H3
InChIKeyQYNAXCQKXNMYOL-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.52
Rot. Bonds4

About ethyl 4-fluoro-2-isocyanatobenzenesulfonate

ethyl 4-fluoro-2-isocyanatobenzenesulfonate (PubChem CID 175496004) has the molecular formula C9H8FNO4S and a molecular weight of 245.23 g/mol. Its IUPAC name is ethyl 4-fluoro-2-isocyanatobenzenesulfonate.

Molecular Properties

Compound Nameethyl 4-fluoro-2-isocyanatobenzenesulfonate
PubChem CID175496004
Molecular FormulaC9H8FNO4S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Nameethyl 4-fluoro-2-isocyanatobenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(F)cc1N=C=O
InChIInChI=1S/C9H8FNO4S/c1-2-15-16(13,14)9-4-3-7(10)5-8(9)11-6-12/h3-5H,2H2,1H3
InChIKeyQYNAXCQKXNMYOL-UHFFFAOYSA-N
XLogP1.52
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.52
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

ethyl 4-fluorobenzenesulfonate
CID 15066302
3-ethoxysulfonyl-4-fluorobenzoic acid
CID 58969232
ethyl 3-fluorobenzenesulfonate
CID 15066297
N-(4-fluoro-2-isocyanatophenyl)methanesulfonamide
CID 169352536
1-(chloromethyl)-4-fluoro-2-isocyanatobenzene
CID 3017728
1-bromo-4-fluoro-2-isocyanatobenzene
CID 24706005
4-fluoro-2-isocyanato-1-(2-methylpropoxy)benzene
CID 169354128
4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene
CID 169354889
2-isocyanato-4-methoxybenzenesulfonamide
CID 141019854
methyl 2-chloro-4-fluorobenzenesulfonate
CID 89056291
2-ethyl-1-(2-ethyl-4-fluorophenyl)sulfonyl-4-fluorobenzene
CID 68919271
4-fluoro-2-(methoxymethyl)benzenesulfonamide
CID 83271454

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-2-isocyanatobenzenesulfonate?
The IUPAC name of ethyl 4-fluoro-2-isocyanatobenzenesulfonate (CID 175496004) is ethyl 4-fluoro-2-isocyanatobenzenesulfonate.
What is the SMILES notation for ethyl 4-fluoro-2-isocyanatobenzenesulfonate?
The canonical SMILES for ethyl 4-fluoro-2-isocyanatobenzenesulfonate is CCOS(=O)(=O)c1ccc(F)cc1N=C=O.
What is the InChIKey of ethyl 4-fluoro-2-isocyanatobenzenesulfonate?
The InChIKey is QYNAXCQKXNMYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4S/c1-2-15-16(13,14)9-4-3-7(10)5-8(9)11-6-12/h3-5H,2H2,1H3.
What are the key properties of ethyl 4-fluoro-2-isocyanatobenzenesulfonate?
ethyl 4-fluoro-2-isocyanatobenzenesulfonate has a molecular weight of 245.23 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-2-isocyanatobenzenesulfonate is sourced from PubChem (CID 175496004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).