(4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate

C23H17FO7S — CID 55598116

IUPAC(4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate
SMILESCOc1cc(F)c(S(=O)(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)cc1OC
InChIInChI=1S/C23H17FO7S/c1-28-20-11-18(24)22(12-21(20)29-2)32(26,27)31-15-8-9-16-19(10-15)30-13-17(23(16)25)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyBKFWHOLTNVWPDH-UHFFFAOYSA-N
MW456.45 g/mol
LogP4.38
Rot. Bonds6

About (4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate

(4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate (PubChem CID 55598116) has the molecular formula C23H17FO7S and a molecular weight of 456.45 g/mol. Its IUPAC name is (4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate
PubChem CID55598116
Molecular FormulaC23H17FO7S
Molecular Weight456.45 g/mol
Exact Mass456.07
IUPAC Name(4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate
SMILESCOc1cc(F)c(S(=O)(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)cc1OC
InChIInChI=1S/C23H17FO7S/c1-28-20-11-18(24)22(12-21(20)29-2)32(26,27)31-15-8-9-16-19(10-15)30-13-17(23(16)25)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyBKFWHOLTNVWPDH-UHFFFAOYSA-N
XLogP4.38
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate
CID 55565542
(4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate
CID 55509201
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
(4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate
CID 52707236
7-(1-hydroxypropan-2-yloxy)-3-phenylchromen-4-one
CID 101159250
(2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35289930
3-[2-[4,5-dimethoxy-2-(7-methoxy-4-oxochromen-3-yl)phenyl]-4-hydroxy-5-methoxyphenyl]-7-methoxychromen-4-one
CID 102347784
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
7-(3-methylbutoxy)-3-phenylchromen-4-one
CID 23931723
6,7-dimethoxy-3-(3-methoxyphenyl)chromen-4-one
CID 15228899
3-phenyl-7-(2-phenylethoxy)chromen-4-one
CID 23878926

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate?
The IUPAC name of (4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate (CID 55598116) is (4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate.
What is the SMILES notation for (4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate?
The canonical SMILES for (4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate is COc1cc(F)c(S(=O)(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)cc1OC.
What is the InChIKey of (4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate?
The InChIKey is BKFWHOLTNVWPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FO7S/c1-28-20-11-18(24)22(12-21(20)29-2)32(26,27)31-15-8-9-16-19(10-15)30-13-17(23(16)25)14-6-4-3-5-7-14/h3-13H,1-2H3.
What are the key properties of (4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate?
(4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate has a molecular weight of 456.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 55598116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).