(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate

C18H20O5S — CID 19079037

IUPAC(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate
SMILESCOc1cccc2c1CC(COS(=O)(=O)c1ccc(C)cc1)CO2
InChIInChI=1S/C18H20O5S/c1-13-6-8-15(9-7-13)24(19,20)23-12-14-10-16-17(21-2)4-3-5-18(16)22-11-14/h3-9,14H,10-12H2,1-2H3
InChIKeyLWIHHPCCKDJVTO-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.96
Rot. Bonds5

About (5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate

(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate (PubChem CID 19079037) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is (5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate
PubChem CID19079037
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate
SMILESCOc1cccc2c1CC(COS(=O)(=O)c1ccc(C)cc1)CO2
InChIInChI=1S/C18H20O5S/c1-13-6-8-15(9-7-13)24(19,20)23-12-14-10-16-17(21-2)4-3-5-18(16)22-11-14/h3-9,14H,10-12H2,1-2H3
InChIKeyLWIHHPCCKDJVTO-UHFFFAOYSA-N
XLogP2.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
[(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
CID 86586357
[7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599090
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl) 4-methylbenzenesulfonate
CID 72756933
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
[(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 87756379
(3R)-5-methoxy-N-propan-2-yl-N-propyl-3,4-dihydro-2H-chromen-3-amine
CID 10563531
[(6S)-6,7-dihydro-[1,3]dioxolo[4,5-g][1,4]benzodioxin-6-yl]methyl 4-methylbenzenesulfonate
CID 2729114
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate (CID 19079037) is (5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate is COc1cccc2c1CC(COS(=O)(=O)c1ccc(C)cc1)CO2.
What is the InChIKey of (5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is LWIHHPCCKDJVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-13-6-8-15(9-7-13)24(19,20)23-12-14-10-16-17(21-2)4-3-5-18(16)22-11-14/h3-9,14H,10-12H2,1-2H3.
What are the key properties of (5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate?
(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 348.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 19079037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).