(4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate

C22H12ClNO5S — CID 52707236

IUPAC(4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate
SMILESN#Cc1ccc(S(=O)(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)cc1Cl
InChIInChI=1S/C22H12ClNO5S/c23-20-11-17(8-6-15(20)12-24)30(26,27)29-16-7-9-18-21(10-16)28-13-19(22(18)25)14-4-2-1-3-5-14/h1-11,13H
InChIKeyKRYYYPZYNNNVNB-UHFFFAOYSA-N
MW437.86 g/mol
LogP4.75
Rot. Bonds4

About (4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate

(4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate (PubChem CID 52707236) has the molecular formula C22H12ClNO5S and a molecular weight of 437.86 g/mol. Its IUPAC name is (4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate.

Molecular Properties

Compound Name(4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate
PubChem CID52707236
Molecular FormulaC22H12ClNO5S
Molecular Weight437.86 g/mol
Exact Mass437.01
IUPAC Name(4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate
SMILESN#Cc1ccc(S(=O)(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)cc1Cl
InChIInChI=1S/C22H12ClNO5S/c23-20-11-17(8-6-15(20)12-24)30(26,27)29-16-7-9-18-21(10-16)28-13-19(22(18)25)14-4-2-1-3-5-14/h1-11,13H
InChIKeyKRYYYPZYNNNVNB-UHFFFAOYSA-N
XLogP4.75
TPSA97.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.86
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate
CID 55509201
(4-oxo-3-phenylchromen-7-yl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 55598116
methyl 4-methyl-3-(4-oxo-3-phenylchromen-7-yl)oxysulfonylbenzoate
CID 55565542
(2R)-N-(2-cyanophenyl)-2-(4-oxo-3-phenylchromen-7-yl)oxypropanamide
CID 7641958
Daidzein 7-Sulfate Potassium Salt
CID 169436996
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
7-(3-methylbutoxy)-3-phenylchromen-4-one
CID 23931723
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
3-phenyl-7-(2-phenylethoxy)chromen-4-one
CID 23878926
7-(1-hydroxypropan-2-yloxy)-3-phenylchromen-4-one
CID 101159250
7-cyclohexyloxy-3-phenylchromen-4-one
CID 174329821
(4-oxo-3-phenylchromen-7-yl) 2-chloro-2-phenylacetate
CID 110274410

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate?
The IUPAC name of (4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate (CID 52707236) is (4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate.
What is the SMILES notation for (4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate?
The canonical SMILES for (4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate is N#Cc1ccc(S(=O)(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)cc1Cl.
What is the InChIKey of (4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate?
The InChIKey is KRYYYPZYNNNVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClNO5S/c23-20-11-17(8-6-15(20)12-24)30(26,27)29-16-7-9-18-21(10-16)28-13-19(22(18)25)14-4-2-1-3-5-14/h1-11,13H.
What are the key properties of (4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate?
(4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate has a molecular weight of 437.86 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenylchromen-7-yl) 3-chloro-4-cyanobenzenesulfonate is sourced from PubChem (CID 52707236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).