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

C27H22F8O5S — CID 126668448

IUPAC(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESCOCCCCc1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C27H22F8O5S/c1-38-10-3-2-4-14-12-15(27(33,34)35)5-7-17(14)18-9-11-39-20-13-16(6-8-19(18)20)41(36,37)40-26-24(31)22(29)21(28)23(30)25(26)32/h5-8,12-13,18H,2-4,9-11H2,1H3/t18-/m0/s1
InChIKeyXQRKWQPBGCUCDY-SFHVURJKSA-N
MW610.52 g/mol
LogP7.05
Rot. Bonds9

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

(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (PubChem CID 126668448) has the molecular formula C27H22F8O5S and a molecular weight of 610.52 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
PubChem CID126668448
Molecular FormulaC27H22F8O5S
Molecular Weight610.52 g/mol
Exact Mass610.11
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESCOCCCCc1cc(C(F)(F)F)ccc1[C@@H]1CCOc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C27H22F8O5S/c1-38-10-3-2-4-14-12-15(27(33,34)35)5-7-17(14)18-9-11-39-20-13-16(6-8-19(18)20)41(36,37)40-26-24(31)22(29)21(28)23(30)25(26)32/h5-8,12-13,18H,2-4,9-11H2,1H3/t18-/m0/s1
InChIKeyXQRKWQPBGCUCDY-SFHVURJKSA-N
XLogP7.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.52
LogP ≤ 57.05
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) (4S)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (CID 126668448) is (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is COCCCCc1cc(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) (4S)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The InChIKey is XQRKWQPBGCUCDY-SFHVURJKSA-N. The full InChI is InChI=1S/C27H22F8O5S/c1-38-10-3-2-4-14-12-15(27(33,34)35)5-7-17(14)18-9-11-39-20-13-16(6-8-19(18)20)41(36,37)40-26-24(31)22(29)21(28)23(30)25(26)32/h5-8,12-13,18H,2-4,9-11H2,1H3/t18-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate has a molecular weight of 610.52 g/mol, XLogP of 7.05, 9 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-[2-(4-methoxybutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is sourced from PubChem (CID 126668448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).