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CAS 123-43-3 SULFOACETIC ACID molecular structure lightbox
CAS RN: 123-43-3

SULFOACETIC ACID

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  • Product code: starshine_CAS123-43-3
  • Purity/Analytical Methods: >99.0%
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123-43-3 / 2-sulfoacetic acid

Standard CAS: 123-43-3 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
123-43-3
Multi CAS
No
Molecular Formula
C2H4O5S
Molecular Weight
140.120000
Exact Mass
139.977944
SMILES
C(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)
InChIKey
AGGIJOLULBJGTQ-UHFFFAOYSA-N

Physical Properties

Melting Point
84 °C
Boiling Point
DECOMP AT BP OF 245 °C
Physical Description
Monohydrate: Hygroscopic solid; [Merck Index]
State
Solid
Storage Conditions
STORAGE REQUIREMENTS: KEEP WELL CLOSED.

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
24.05
TPSA
91.67

LogP / Solubility

WLOGP
-1.04
MLOGP
-0.92
XLogP3
-1.3
Consensus LogP
-1.09
Log S (ESOL)
0.08
Class (ESOL)
Highly soluble
Log S (Ali)
0.04
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.05
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.31

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] 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+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P362+P364, P363, P403+P233, P405, and P501

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