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

C26H20F8O5S — CID 126668577

IUPAC(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESCOCCCc1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C26H20F8O5S/c1-37-9-2-3-13-11-14(26(32,33)34)4-6-16(13)17-8-10-38-19-12-15(5-7-18(17)19)40(35,36)39-25-23(30)21(28)20(27)22(29)24(25)31/h4-7,11-12,17H,2-3,8-10H2,1H3/t17-/m1/s1
InChIKeyWLXXYILEIOMGSG-QGZVFWFLSA-N
MW596.49 g/mol
LogP6.66
Rot. Bonds8

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

(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (PubChem CID 126668577) has the molecular formula C26H20F8O5S and a molecular weight of 596.49 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
PubChem CID126668577
Molecular FormulaC26H20F8O5S
Molecular Weight596.49 g/mol
Exact Mass596.09
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESCOCCCc1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C26H20F8O5S/c1-37-9-2-3-13-11-14(26(32,33)34)4-6-16(13)17-8-10-38-19-12-15(5-7-18(17)19)40(35,36)39-25-23(30)21(28)20(27)22(29)24(25)31/h4-7,11-12,17H,2-3,8-10H2,1H3/t17-/m1/s1
InChIKeyWLXXYILEIOMGSG-QGZVFWFLSA-N
XLogP6.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.49
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (CID 126668577) is (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-methoxypropyl)-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-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is COCCCc1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The InChIKey is WLXXYILEIOMGSG-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H20F8O5S/c1-37-9-2-3-13-11-14(26(32,33)34)4-6-16(13)17-8-10-38-19-12-15(5-7-18(17)19)40(35,36)39-25-23(30)21(28)20(27)22(29)24(25)31/h4-7,11-12,17H,2-3,8-10H2,1H3/t17-/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate has a molecular weight of 596.49 g/mol, XLogP of 6.66, 8 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) (4R)-4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is sourced from PubChem (CID 126668577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).