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

C25H13F8NO4S2 — CID 126668865

IUPAC(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(1,3-thiazol-2-yl)-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-c1nccs1
InChIInChI=1S/C25H13F8NO4S2/c26-18-19(27)21(29)23(22(30)20(18)28)38-40(35,36)12-2-4-15-14(5-7-37-17(15)10-12)13-3-1-11(25(31,32)33)9-16(13)24-34-6-8-39-24/h1-4,6,8-10,14H,5,7H2/t14-/m0/s1
InChIKeyCHLVTINDYMSSOR-AWEZNQCLSA-N
MW607.50 g/mol
LogP7.21
Rot. Bonds5

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

(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (PubChem CID 126668865) has the molecular formula C25H13F8NO4S2 and a molecular weight of 607.50 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
PubChem CID126668865
Molecular FormulaC25H13F8NO4S2
Molecular Weight607.50 g/mol
Exact Mass607.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(1,3-thiazol-2-yl)-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-c1nccs1
InChIInChI=1S/C25H13F8NO4S2/c26-18-19(27)21(29)23(22(30)20(18)28)38-40(35,36)12-2-4-15-14(5-7-37-17(15)10-12)13-3-1-11(25(31,32)33)9-16(13)24-34-6-8-39-24/h1-4,6,8-10,14H,5,7H2/t14-/m0/s1
InChIKeyCHLVTINDYMSSOR-AWEZNQCLSA-N
XLogP7.21
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.50
LogP ≤ 57.21
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) (4S)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (CID 126668865) is (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(1,3-thiazol-2-yl)-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-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(1,3-thiazol-2-yl)-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-c1nccs1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The InChIKey is CHLVTINDYMSSOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H13F8NO4S2/c26-18-19(27)21(29)23(22(30)20(18)28)38-40(35,36)12-2-4-15-14(5-7-37-17(15)10-12)13-3-1-11(25(31,32)33)9-16(13)24-34-6-8-39-24/h1-4,6,8-10,14H,5,7H2/t14-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate has a molecular weight of 607.50 g/mol, XLogP of 7.21, 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) (4S)-4-[2-(1,3-thiazol-2-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is sourced from PubChem (CID 126668865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).