2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate

C18H20O4S — CID 14838443

IUPAC2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CCc3ccccc3O2)cc1
InChIInChI=1S/C18H20O4S/c1-14-6-10-17(11-7-14)23(19,20)21-13-12-16-9-8-15-4-2-3-5-18(15)22-16/h2-7,10-11,16H,8-9,12-13H2,1H3
InChIKeyIZUDSWHDINRNAI-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.48
Rot. Bonds5

About 2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate

2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 14838443) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate
PubChem CID14838443
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CCc3ccccc3O2)cc1
InChIInChI=1S/C18H20O4S/c1-14-6-10-17(11-7-14)23(19,20)21-13-12-16-9-8-15-4-2-3-5-18(15)22-16/h2-7,10-11,16H,8-9,12-13H2,1H3
InChIKeyIZUDSWHDINRNAI-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
2-[(2R)-oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 11770614
1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 160998692
[7-(methanesulfonamido)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 10573685
2-(1,3-dioxan-4-yl)ethyl 4-methylbenzenesulfonate
CID 57476979
2-[(2R)-4,4-dimethyl-5-oxooxolan-2-yl]ethyl 4-methylbenzenesulfonate
CID 118947151
3-(oxiran-2-yl)propyl 4-methylbenzenesulfonate
CID 15312722
2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate
CID 87756103
(2S)-2-(2-phenylethyl)-3,4-dihydro-2H-chromene
CID 162778630
2-[(1S,6S)-6-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohex-3-en-1-yl]ethyl 4-methylbenzenesulfonate
CID 10972848
[(2R)-7-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 89361001
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate (CID 14838443) is 2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2CCc3ccccc3O2)cc1.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is IZUDSWHDINRNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-14-6-10-17(11-7-14)23(19,20)21-13-12-16-9-8-15-4-2-3-5-18(15)22-16/h2-7,10-11,16H,8-9,12-13H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate?
2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 332.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-2-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14838443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).