(2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate

C27H20F8O5S — CID 126650106

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1CCOCC1
InChIInChI=1S/C27H20F8O5S/c28-21-22(29)24(31)26(25(32)23(21)30)40-41(36,37)15-2-4-18-17(7-10-39-20(18)12-15)16-3-1-14(27(33,34)35)11-19(16)13-5-8-38-9-6-13/h1-4,11-13,17H,5-10H2
InChIKeyABVMTFCAJNYPDQ-UHFFFAOYSA-N
MW608.50 g/mol
LogP6.98
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate

(2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (PubChem CID 126650106) has the molecular formula C27H20F8O5S and a molecular weight of 608.50 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
PubChem CID126650106
Molecular FormulaC27H20F8O5S
Molecular Weight608.50 g/mol
Exact Mass608.09
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1CCOCC1
InChIInChI=1S/C27H20F8O5S/c28-21-22(29)24(31)26(25(32)23(21)30)40-41(36,37)15-2-4-18-17(7-10-39-20(18)12-15)16-3-1-14(27(33,34)35)11-19(16)13-5-8-38-9-6-13/h1-4,11-13,17H,5-10H2
InChIKeyABVMTFCAJNYPDQ-UHFFFAOYSA-N
XLogP6.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.50
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (CID 126650106) is (2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1C1CCOCC1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The InChIKey is ABVMTFCAJNYPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F8O5S/c28-21-22(29)24(31)26(25(32)23(21)30)40-41(36,37)15-2-4-18-17(7-10-39-20(18)12-15)16-3-1-14(27(33,34)35)11-19(16)13-5-8-38-9-6-13/h1-4,11-13,17H,5-10H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
(2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate has a molecular weight of 608.50 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-[2-(oxan-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is sourced from PubChem (CID 126650106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).