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Molecule
4-Butoxybenzenesulfonyl Chloride
CAS: 1138-56-3 · C10H13ClO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1138-56-3
- Molecular Formula
- C10H13ClO3S
- Molecular Mass
- 248.73 g/mol
Identifiers
CAS Registry Number
1138-56-3
SMILES
CCCCOc1ccc(S(=O)(=O)Cl)cc1
InChI Key
HGKWMUBXVMFXNC-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Butoxybenzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 4-butoxy- Synonym
- Benzenesulfonyl chloride, p-butoxy- Synonym
- 4-Butoxybenzenesulfonyl chloride Synonym
- p-Butoxyphenylsulfonyl chloride Synonym
- p-Butoxybenzenesulfonyl chloride Synonym
- 4-n-Butoxybenzenesulfonyl chloride Synonym
- 4-Butoxyphenylsulfonyl chloride Synonym
- 4-Butoxybenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.73 g/mol | CAS Common Chemistry |
| 248.73099999999997 g/mol | RDKit | |
| 248.731 g/mol | RDKit | |
| 248.721 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 2.793000000000001 | RDKit |
| 2.793 | RDKit | |
| Molar Refractivity | 59.883800000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 248.027392956 g/mol | RDKit |
| Boiling Point | 100 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 248.73 g/mol. Edit any field — others recompute live.
