(3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate

C18H16FNO4S2 — CID 146236602

IUPAC(3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate
SMILESCOc1ccc(-c2ccc(S(=O)(=O)OC3CC(N=C=S)C3)cc2)cc1F
InChIInChI=1S/C18H16FNO4S2/c1-23-18-7-4-13(8-17(18)19)12-2-5-16(6-3-12)26(21,22)24-15-9-14(10-15)20-11-25/h2-8,14-15H,9-10H2,1H3
InChIKeyTUNBGXLKRSSTDT-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.84
Rot. Bonds6

About (3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate

(3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate (PubChem CID 146236602) has the molecular formula C18H16FNO4S2 and a molecular weight of 393.46 g/mol. Its IUPAC name is (3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate.

Molecular Properties

Compound Name(3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate
PubChem CID146236602
Molecular FormulaC18H16FNO4S2
Molecular Weight393.46 g/mol
Exact Mass393.05
IUPAC Name(3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate
SMILESCOc1ccc(-c2ccc(S(=O)(=O)OC3CC(N=C=S)C3)cc2)cc1F
InChIInChI=1S/C18H16FNO4S2/c1-23-18-7-4-13(8-17(18)19)12-2-5-16(6-3-12)26(21,22)24-15-9-14(10-15)20-11-25/h2-8,14-15H,9-10H2,1H3
InChIKeyTUNBGXLKRSSTDT-UHFFFAOYSA-N
XLogP3.84
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate?
The IUPAC name of (3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate (CID 146236602) is (3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate.
What is the SMILES notation for (3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate?
The canonical SMILES for (3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate is COc1ccc(-c2ccc(S(=O)(=O)OC3CC(N=C=S)C3)cc2)cc1F.
What is the InChIKey of (3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate?
The InChIKey is TUNBGXLKRSSTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S2/c1-23-18-7-4-13(8-17(18)19)12-2-5-16(6-3-12)26(21,22)24-15-9-14(10-15)20-11-25/h2-8,14-15H,9-10H2,1H3.
What are the key properties of (3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate?
(3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate has a molecular weight of 393.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isothiocyanatocyclobutyl) 4-(3-fluoro-4-methoxyphenyl)benzenesulfonate is sourced from PubChem (CID 146236602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).