4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate

C19H16F3O6S- — CID 154520378

IUPAC4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1OC1COC1
InChIInChI=1S/C19H17F3O6S/c20-19(21,22)11-1-3-16(18(7-11)28-12-9-26-10-12)14-5-6-27-17-8-13(29(23,24)25)2-4-15(14)17/h1-4,7-8,12,14H,5-6,9-10H2,(H,23,24,25)/p-1
InChIKeyACRZXSWIERSWLL-UHFFFAOYSA-M
MW429.39 g/mol
LogP3.30
Rot. Bonds4

About 4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate

4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (PubChem CID 154520378) has the molecular formula C19H16F3O6S- and a molecular weight of 429.39 g/mol. Its IUPAC name is 4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

Molecular Properties

Compound Name4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
PubChem CID154520378
Molecular FormulaC19H16F3O6S-
Molecular Weight429.39 g/mol
Exact Mass429.06
IUPAC Name4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1OC1COC1
InChIInChI=1S/C19H17F3O6S/c20-19(21,22)11-1-3-16(18(7-11)28-12-9-26-10-12)14-5-6-27-17-8-13(29(23,24)25)2-4-15(14)17/h1-4,7-8,12,14H,5-6,9-10H2,(H,23,24,25)/p-1
InChIKeyACRZXSWIERSWLL-UHFFFAOYSA-M
XLogP3.30
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 159408524
(4S)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide;(4R)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 161066041
N-(6-fluoro-2-pyridinyl)-4-[2-(oxan-4-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinamide
CID 126668983
(2,3,4,5,6-pentafluorophenyl) 4-[2-(4-fluorobutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
CID 142744237
(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
CID 159788676
4-[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 135184672
(4R)-4-[2-(4-iodobutyl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126668633
4-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 142744232
(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
CID 126668947
(2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methoxyethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
CID 142744228
(4R)-4-[2-(3-oxomorpholin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126669001
(4S)-N-(6-fluoro-2-pyridinyl)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650573

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The IUPAC name of 4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (CID 154520378) is 4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.
What is the SMILES notation for 4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The canonical SMILES for 4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is O=S(=O)([O-])c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1OC1COC1.
What is the InChIKey of 4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The InChIKey is ACRZXSWIERSWLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17F3O6S/c20-19(21,22)11-1-3-16(18(7-11)28-12-9-26-10-12)14-5-6-27-17-8-13(29(23,24)25)2-4-15(14)17/h1-4,7-8,12,14H,5-6,9-10H2,(H,23,24,25)/p-1.
What are the key properties of 4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate has a molecular weight of 429.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxetan-3-yloxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is sourced from PubChem (CID 154520378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).