(2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate

C29H19F8NO4S — CID 126668454

IUPAC(2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate
SMILESCc1ccc(-c2cc(C(F)(F)F)ccc2[C@]2(C)CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cn1
InChIInChI=1S/C29H19F8NO4S/c1-14-3-4-15(13-38-14)18-11-16(29(35,36)37)5-7-19(18)28(2)9-10-41-21-12-17(6-8-20(21)28)43(39,40)42-27-25(33)23(31)22(30)24(32)26(27)34/h3-8,11-13H,9-10H2,1-2H3/t28-/m0/s1
InChIKeyOSSHCJCYIDQLNH-NDEPHWFRSA-N
MW629.53 g/mol
LogP7.63
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate

(2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate (PubChem CID 126668454) has the molecular formula C29H19F8NO4S and a molecular weight of 629.53 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate
PubChem CID126668454
Molecular FormulaC29H19F8NO4S
Molecular Weight629.53 g/mol
Exact Mass629.09
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate
SMILESCc1ccc(-c2cc(C(F)(F)F)ccc2[C@]2(C)CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cn1
InChIInChI=1S/C29H19F8NO4S/c1-14-3-4-15(13-38-14)18-11-16(29(35,36)37)5-7-19(18)28(2)9-10-41-21-12-17(6-8-20(21)28)43(39,40)42-27-25(33)23(31)22(30)24(32)26(27)34/h3-8,11-13H,9-10H2,1-2H3/t28-/m0/s1
InChIKeyOSSHCJCYIDQLNH-NDEPHWFRSA-N
XLogP7.63
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.53
LogP ≤ 57.63
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'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate (CID 126668454) is (2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate is Cc1ccc(-c2cc(C(F)(F)F)ccc2[C@]2(C)CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cn1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate?
The InChIKey is OSSHCJCYIDQLNH-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H19F8NO4S/c1-14-3-4-15(13-38-14)18-11-16(29(35,36)37)5-7-19(18)28(2)9-10-41-21-12-17(6-8-20(21)28)43(39,40)42-27-25(33)23(31)22(30)24(32)26(27)34/h3-8,11-13H,9-10H2,1-2H3/t28-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate?
(2,3,4,5,6-pentafluorophenyl) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate has a molecular weight of 629.53 g/mol, XLogP of 7.63, 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) (4S)-4-methyl-4-[2-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)phenyl]-2,3-dihydrochromene-7-sulfonate is sourced from PubChem (CID 126668454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).