(2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate

C26H15F8NO4S2 — CID 126650209

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESCc1nc(-c2cc(C(F)(F)F)ccc2C2CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cs1
InChIInChI=1S/C26H15F8NO4S2/c1-11-35-18(10-40-11)17-8-12(26(32,33)34)2-4-14(17)15-6-7-38-19-9-13(3-5-16(15)19)41(36,37)39-25-23(30)21(28)20(27)22(29)24(25)31/h2-5,8-10,15H,6-7H2,1H3
InChIKeyQBMVPUNARQSPIX-UHFFFAOYSA-N
MW621.53 g/mol
LogP7.51
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate

(2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (PubChem CID 126650209) has the molecular formula C26H15F8NO4S2 and a molecular weight of 621.53 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
PubChem CID126650209
Molecular FormulaC26H15F8NO4S2
Molecular Weight621.53 g/mol
Exact Mass621.03
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESCc1nc(-c2cc(C(F)(F)F)ccc2C2CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cs1
InChIInChI=1S/C26H15F8NO4S2/c1-11-35-18(10-40-11)17-8-12(26(32,33)34)2-4-14(17)15-6-7-38-19-9-13(3-5-16(15)19)41(36,37)39-25-23(30)21(28)20(27)22(29)24(25)31/h2-5,8-10,15H,6-7H2,1H3
InChIKeyQBMVPUNARQSPIX-UHFFFAOYSA-N
XLogP7.51
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.53
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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) 4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (CID 126650209) is (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methyl-1,3-thiazol-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-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is Cc1nc(-c2cc(C(F)(F)F)ccc2C2CCOc3cc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)ccc32)cs1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The InChIKey is QBMVPUNARQSPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F8NO4S2/c1-11-35-18(10-40-11)17-8-12(26(32,33)34)2-4-14(17)15-6-7-38-19-9-13(3-5-16(15)19)41(36,37)39-25-23(30)21(28)20(27)22(29)24(25)31/h2-5,8-10,15H,6-7H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
(2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate has a molecular weight of 621.53 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is sourced from PubChem (CID 126650209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).