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CAS 17070-56-3 3,4-DIHYDRONAPHTHALENE-2-SULFONYL CHLORIDE molecular structure lightbox
CAS RN: 17070-56-3

3,4-DIHYDRONAPHTHALENE-2-SULFONYL CHLORIDE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251003 100mg / 250mg / 500mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS17070-56-3
  • Purity/Analytical Methods: >99.0%
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17070-56-3 / 3,4-dihydronaphthalene-2-sulfonyl chloride

Standard CAS: 17070-56-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17070-56-3
Multi CAS
No
Molecular Formula
C10H9ClO2S
Molecular Weight
228.700000
Exact Mass
228.001178
SMILES
C1CC(=CC2=CC=CC=C21)S(=O)(=O)Cl
InChI
InChI=1S/C10H9ClO2S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-4,7H,5-6H2
InChIKey
XFOWQBUKLCPMED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
57.51
TPSA
34.14

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
2.7
Consensus LogP
2.49
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.31

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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