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CAS 15909-83-8 3-Hydroxypropanesulfonic Acid (contains varying amounts of 3,3′-Oxydipropanesulfonic Acid) (ca. 80% in Water, ca. 7.8mol/L) molecular structure lightbox
CAS RN: 15909-83-8

3-Hydroxypropanesulfonic Acid (contains varying amounts of 3,3′-Oxydipropanesulfonic Acid) (ca. 80% in Water, ca. 7.8mol/L)

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Batchno.20250302 100g In stock Shanghai Inquiry
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  • Product code: ICTH0597
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15909-83-8 / 3-hydroxypropane-1-sulfonic acid

Standard CAS: 15909-83-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15909-83-8
Multi CAS
No
Molecular Formula
C3H8O4S
Molecular Weight
140.160000
Exact Mass
140.014330
SMILES
C(CO)CS(=O)(=O)O
InChI
InChI=1S/C3H8O4S/c4-2-1-3-8(5,6)7/h4H,1-3H2,(H,5,6,7)
InChIKey
WQPMYSHJKXVTME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
28.12
TPSA
74.6

LogP / Solubility

WLOGP
-0.74
MLOGP
-0.66
XLogP3
-1.2
Consensus LogP
-0.87
Log S (ESOL)
-0.04
Class (ESOL)
Very soluble
Log S (Ali)
-0.17
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.31
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.1

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
Signal
Danger
GHS Hazard Statements
H290 (26.4%): May be corrosive to metals [Warning Corrosive to Metals] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (26.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501

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