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CAS 144174-50-5 4-(1-ADAMANTYL)BENZENESULFONYL CHLORIDE molecular structure lightbox
CAS RN: 144174-50-5

4-(1-ADAMANTYL)BENZENESULFONYL CHLORIDE

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260519 100mg Out of stock Inquiry
Batchno.20250612 250mg Out of stock Inquiry
Batchno.20251214 50mg Out of stock Inquiry
  • Product code: starshine_CAS144174-50-5
  • Purity/Analytical Methods: >99.0%
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144174-50-5 / 4-(1-adamantyl)benzenesulfonyl chloride

Standard CAS: 144174-50-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
144174-50-5
Multi CAS
No
Molecular Formula
C16H19ClO2S
Molecular Weight
310.800000
Exact Mass
310.079429
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)S(=O)(=O)Cl
InChI
InChI=1S/C16H19ClO2S/c17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2
InChIKey
DHKZBSLGLBVFCO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
79.33
TPSA
34.14

LogP / Solubility

WLOGP
4.08
MLOGP
3.61
XLogP3
5.3
Consensus LogP
4.33
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501

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