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CAS 1133-17-1 Benzenesulfonic acid,4-(1,1-dimethylethyl)- molecular structure lightbox
CAS RN: 1133-17-1

Benzenesulfonic acid,4-(1,1-dimethylethyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260217 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1133-17-1
  • Purity/Analytical Methods: >99.0%
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1133-17-1 / 4-tert-butylbenzenesulfonic acid

4-TERT-BUTYLBENZENESULFONIC ACID | 4-tert-butylbenzene-1-sulfonic acid | YV1D0UF57S

Standard CAS: 1133-17-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1133-17-1
Multi CAS
No
Molecular Formula
C10H14O3S
Molecular Weight
214.280000
Exact Mass
214.066365
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)
InChIKey
LZQMCUIWYRQLOG-UHFFFAOYSA-N
Synonyms
4-TERT-BUTYLBENZENESULFONIC ACID 4-tert-butylbenzene-1-sulfonic acid YV1D0UF57S tert-Butylbenzene-4-sulphonic acid UNII-YV1D0UF57S

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.96
TPSA
54.37

LogP / Solubility

WLOGP
2.23
MLOGP
1.96
XLogP3
2.3
Consensus LogP
2.16
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.44

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
1.5

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