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CAS 75351-36-9 R-1-(4-Methylbenzenesulfonate)-1,3-Butanediol molecular structure lightbox
CAS RN: 75351-36-9

R-1-(4-Methylbenzenesulfonate)-1,3-Butanediol

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250624 1g / 5g / 10g Confirm by inquiry Shanghai 3-5 business days Inquiry
  • Product code: starshine_CAS75351-36-9
  • Purity/Analytical Methods: >99.0%
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75351-36-9 / 3-hydroxybutyl 4-methylbenzenesulfonate

Standard CAS: 75351-36-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
75351-36-9
Multi CAS
Yes
Molecular Formula
C11H16O4S
Molecular Weight
244.310000
Exact Mass
244.076930
InChI
InChI=1S/C11H16O4S/c1-9-3-5-11(6-4-9)16(13,14)15-8-7-10(2)12/h3-6,10,12H,7-8H2,1-2H3/t10-/m1/s1
InChIKey
HELSCPRKLIJMBU-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
60.61
TPSA
63.6

LogP / Solubility

WLOGP
1.47
MLOGP
1.3
XLogP3
1.5
Consensus LogP
1.42
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-3.17

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
2

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