(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate

C16H19F3O5S — CID 150792042

IUPAC(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate
SMILESCc1c(C)c(S(=O)(=O)OC(=O)C(F)(F)F)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C16H19F3O5S/c1-8-9(2)13(25(21,22)24-14(20)16(17,18)19)10(3)11-6-7-15(4,5)23-12(8)11/h6-7H2,1-5H3
InChIKeyKEBBBSYZHVXZIX-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.51
Rot. Bonds2

About (2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate

(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate (PubChem CID 150792042) has the molecular formula C16H19F3O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is (2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate
PubChem CID150792042
Molecular FormulaC16H19F3O5S
Molecular Weight380.38 g/mol
Exact Mass380.09
IUPAC Name(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate
SMILESCc1c(C)c(S(=O)(=O)OC(=O)C(F)(F)F)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C16H19F3O5S/c1-8-9(2)13(25(21,22)24-14(20)16(17,18)19)10(3)11-6-7-15(4,5)23-12(8)11/h6-7H2,1-5H3
InChIKeyKEBBBSYZHVXZIX-UHFFFAOYSA-N
XLogP3.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate?
The IUPAC name of (2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate (CID 150792042) is (2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate?
The canonical SMILES for (2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate is Cc1c(C)c(S(=O)(=O)OC(=O)C(F)(F)F)c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of (2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate?
The InChIKey is KEBBBSYZHVXZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O5S/c1-8-9(2)13(25(21,22)24-14(20)16(17,18)19)10(3)11-6-7-15(4,5)23-12(8)11/h6-7H2,1-5H3.
What are the key properties of (2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate?
(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate has a molecular weight of 380.38 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 150792042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).