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4-Butoxybenzenesulfonyl Chloride
CAS: 1138-56-3 | C10H13ClO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1138-56-3
Molecular Formula:
C10H13ClO3S
Molecular Mass:
248.73 g/mol
Names and Synonyms:
4-Butoxybenzenesulfonyl Chloride
Benzenesulfonyl chloride, 4-butoxy-
Benzenesulfonyl chloride, p-butoxy-
4-Butoxybenzenesulfonyl chloride
p-Butoxyphenylsulfonyl chloride
p-Butoxybenzenesulfonyl chloride
4-n-Butoxybenzenesulfonyl chloride
4-Butoxyphenylsulfonyl chloride
4-Butoxybenzene-1-sulfonyl chloride
Identifiers:
SMILES:
CCCCOc1ccc(S(=O)(=O)Cl)cc1
InChI:
InChI=1S/C10H13ClO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,2-3,8H2,1H3
Key Properties
Boiling Point
100 °C @ Press: 10 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.73 g/mol | CAS Common Chemistry |
| 248.73099999999997 g/mol | RDKit | |
| 248.027392956 g/mol | RDKit | |
| Boiling Point | 100 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(OCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13ClO3S/c1-2-3-8-14-9-4-6-10(7-5-9)15(11,12)13/h4-7H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HGKWMUBXVMFXNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Butoxybenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 2.793000000000001 | RDKit |
| Molar Refractivity | 59.883800000000036 | RDKit |
