2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate

C20H23FO4S — CID 54382357

IUPAC2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2Cc3cc(F)ccc3OC2(C)C)cc1
InChIInChI=1S/C20H23FO4S/c1-14-4-7-18(8-5-14)26(22,23)24-11-10-16-12-15-13-17(21)6-9-19(15)25-20(16,2)3/h4-9,13,16H,10-12H2,1-3H3
InChIKeyVAUSACOLHISCFT-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.26
Rot. Bonds5

About 2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate

2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 54382357) has the molecular formula C20H23FO4S and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate
PubChem CID54382357
Molecular FormulaC20H23FO4S
Molecular Weight378.47 g/mol
Exact Mass378.13
IUPAC Name2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2Cc3cc(F)ccc3OC2(C)C)cc1
InChIInChI=1S/C20H23FO4S/c1-14-4-7-18(8-5-14)26(22,23)24-11-10-16-12-15-13-17(21)6-9-19(15)25-20(16,2)3/h4-9,13,16H,10-12H2,1-3H3
InChIKeyVAUSACOLHISCFT-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate (CID 54382357) is 2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2Cc3cc(F)ccc3OC2(C)C)cc1.
What is the InChIKey of 2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is VAUSACOLHISCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO4S/c1-14-4-7-18(8-5-14)26(22,23)24-11-10-16-12-15-13-17(21)6-9-19(15)25-20(16,2)3/h4-9,13,16H,10-12H2,1-3H3.
What are the key properties of 2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate?
2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 378.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-3-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 54382357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).