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CAS 111016-64-9 Methanesulfonic acid, trifluoro-, 3-Methylbutyl ester molecular structure lightbox
CAS RN: 111016-64-9

Methanesulfonic acid, trifluoro-, 3-Methylbutyl ester

  • Product code: SSC-011917
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 111016-64-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

111016-64-9 / 3-methylbutyl trifluoromethanesulfonate

Trifluoromethanesulfonic acid isopentyl ester | Isopentyl Trifluoromethanesulfonate | SCHEMBL4889722

Standard CAS: 111016-64-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111016-64-9
Multi CAS
No
Molecular Formula
C6H11F3O3S
Molecular Weight
220.210000
Exact Mass
220.038100
SMILES
CC(C)CCOS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C6H11F3O3S/c1-5(2)3-4-12-13(10,11)6(7,8)9/h5H,3-4H2,1-2H3
InChIKey
AVQPKFFKNUZVPK-UHFFFAOYSA-N
Synonyms
Trifluoromethanesulfonic acid isopentyl ester Isopentyl Trifluoromethanesulfonate SCHEMBL4889722 SY465260 trifluoromethanesulfonic acid 3-methylbutyl ester

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
40.38
TPSA
43.37

LogP / Solubility

WLOGP
1.9
MLOGP
1.67
XLogP3
2.5
Consensus LogP
2.02
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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