(4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate

C19H15ClO6S — CID 84563806

IUPAC(4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate
SMILESO=c1cc(COS(=O)(=O)c2ccc(Cl)cc2)occ1OCc1ccccc1
InChIInChI=1S/C19H15ClO6S/c20-15-6-8-17(9-7-15)27(22,23)26-12-16-10-18(21)19(13-24-16)25-11-14-4-2-1-3-5-14/h1-10,13H,11-12H2
InChIKeyNIKLISLGAMNIBV-UHFFFAOYSA-N
MW406.84 g/mol
LogP3.78
Rot. Bonds7

About (4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate

(4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate (PubChem CID 84563806) has the molecular formula C19H15ClO6S and a molecular weight of 406.84 g/mol. Its IUPAC name is (4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate
PubChem CID84563806
Molecular FormulaC19H15ClO6S
Molecular Weight406.84 g/mol
Exact Mass406.03
IUPAC Name(4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate
SMILESO=c1cc(COS(=O)(=O)c2ccc(Cl)cc2)occ1OCc1ccccc1
InChIInChI=1S/C19H15ClO6S/c20-15-6-8-17(9-7-15)27(22,23)26-12-16-10-18(21)19(13-24-16)25-11-14-4-2-1-3-5-14/h1-10,13H,11-12H2
InChIKeyNIKLISLGAMNIBV-UHFFFAOYSA-N
XLogP3.78
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 53.78
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

2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 82063981
3-chloro-N-[(4-oxo-5-phenylmethoxypyran-2-yl)methyl]benzenesulfonamide
CID 86725722
[5-[(4-methylsulfonylphenyl)methoxy]-4-oxopyran-2-yl]methyl methanesulfonate
CID 155126037
2-(butoxymethyl)-5-phenylmethoxypyran-4-one
CID 10517453
2-[(3-hydroxyphenoxy)methyl]-5-phenylmethoxypyran-4-one
CID 88544637
2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one
CID 82064016
N-[(3-chlorophenyl)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 45490762
(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
CID 2799692
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]pyran-4-one
CID 135152118
5-[(4-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803006
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-N-methylbenzenesulfonamide
CID 135151983
5-[[4-(difluoromethylsulfonyl)phenyl]methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151953

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate?
The IUPAC name of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate (CID 84563806) is (4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate.
What is the SMILES notation for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate?
The canonical SMILES for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate is O=c1cc(COS(=O)(=O)c2ccc(Cl)cc2)occ1OCc1ccccc1.
What is the InChIKey of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate?
The InChIKey is NIKLISLGAMNIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO6S/c20-15-6-8-17(9-7-15)27(22,23)26-12-16-10-18(21)19(13-24-16)25-11-14-4-2-1-3-5-14/h1-10,13H,11-12H2.
What are the key properties of (4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate?
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate has a molecular weight of 406.84 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 84563806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).