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

C28H15F9O4S — CID 126650304

IUPAC(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1
InChIInChI=1S/C28H15F9O4S/c29-15-4-1-13(2-5-15)20-11-14(28(35,36)37)3-7-17(20)18-9-10-40-21-12-16(6-8-19(18)21)42(38,39)41-27-25(33)23(31)22(30)24(32)26(27)34/h1-8,11-12,18H,9-10H2/t18-/m1/s1
InChIKeyXQGVYHAXEYSFCN-GOSISDBHSA-N
MW618.47 g/mol
LogP7.89
Rot. Bonds5

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

(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (PubChem CID 126650304) has the molecular formula C28H15F9O4S and a molecular weight of 618.47 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
PubChem CID126650304
Molecular FormulaC28H15F9O4S
Molecular Weight618.47 g/mol
Exact Mass618.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1
InChIInChI=1S/C28H15F9O4S/c29-15-4-1-13(2-5-15)20-11-14(28(35,36)37)3-7-17(20)18-9-10-40-21-12-16(6-8-19(18)21)42(38,39)41-27-25(33)23(31)22(30)24(32)26(27)34/h1-8,11-12,18H,9-10H2/t18-/m1/s1
InChIKeyXQGVYHAXEYSFCN-GOSISDBHSA-N
XLogP7.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.47
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

CID 18188780
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CID 18694201
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CID 23364788
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CID 25166193
CID 25166193
CID 54382357
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CID 58173333
CID 58173333
CID 58445298
CID 58445298
CID 58445360
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CID 58950048
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CID 59397594
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CID 70314424
CID 70314424

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (CID 126650304) is (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(4-fluorophenyl)-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)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The InChIKey is XQGVYHAXEYSFCN-GOSISDBHSA-N. The full InChI is InChI=1S/C28H15F9O4S/c29-15-4-1-13(2-5-15)20-11-14(28(35,36)37)3-7-17(20)18-9-10-40-21-12-16(6-8-19(18)21)42(38,39)41-27-25(33)23(31)22(30)24(32)26(27)34/h1-8,11-12,18H,9-10H2/t18-/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate has a molecular weight of 618.47 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is sourced from PubChem (CID 126650304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).