3-hexoxy-2-phenylpropane-1-sulfonyl chloride

C15H23ClO3S — CID 65015462

IUPAC3-hexoxy-2-phenylpropane-1-sulfonyl chloride
SMILESCCCCCCOCC(CS(=O)(=O)Cl)c1ccccc1
InChIInChI=1S/C15H23ClO3S/c1-2-3-4-8-11-19-12-15(13-20(16,17)18)14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-13H2,1H3
InChIKeyCEVWQBYMLUDSEX-UHFFFAOYSA-N
MW318.87 g/mol
LogP3.94
Rot. Bonds10

About 3-hexoxy-2-phenylpropane-1-sulfonyl chloride

3-hexoxy-2-phenylpropane-1-sulfonyl chloride (PubChem CID 65015462) has the molecular formula C15H23ClO3S and a molecular weight of 318.87 g/mol. Its IUPAC name is 3-hexoxy-2-phenylpropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-hexoxy-2-phenylpropane-1-sulfonyl chloride
PubChem CID65015462
Molecular FormulaC15H23ClO3S
Molecular Weight318.87 g/mol
Exact Mass318.11
IUPAC Name3-hexoxy-2-phenylpropane-1-sulfonyl chloride
SMILESCCCCCCOCC(CS(=O)(=O)Cl)c1ccccc1
InChIInChI=1S/C15H23ClO3S/c1-2-3-4-8-11-19-12-15(13-20(16,17)18)14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-13H2,1H3
InChIKeyCEVWQBYMLUDSEX-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-heptoxy-2-phenylpropane-1-sulfonamide
CID 65015525
1-octoxypropan-2-ylbenzene
CID 77473849
1-(2-phenyltridecoxy)tridecan-2-ylbenzene
CID 175374761
2-pentoxy-1-phenylethanamine
CID 43275081
3-(4-methylpentan-2-yloxy)-2-phenylpropane-1-sulfonyl chloride
CID 65015506
N-ethyl-2-heptoxy-1-phenylethanamine
CID 63475443
2-phenyl-3-(2-propan-2-yloxyethoxy)propane-1-sulfonamide
CID 65015331
1-nonoxypropan-2-yloxybenzene
CID 154296421
dodecoxy(phenyl)methanesulfonic acid
CID 87286296
3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-phenylpropane-1-sulfonamide
CID 115943054
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-2-phenylpropane-1-sulfonyl chloride?
The IUPAC name of 3-hexoxy-2-phenylpropane-1-sulfonyl chloride (CID 65015462) is 3-hexoxy-2-phenylpropane-1-sulfonyl chloride.
What is the SMILES notation for 3-hexoxy-2-phenylpropane-1-sulfonyl chloride?
The canonical SMILES for 3-hexoxy-2-phenylpropane-1-sulfonyl chloride is CCCCCCOCC(CS(=O)(=O)Cl)c1ccccc1.
What is the InChIKey of 3-hexoxy-2-phenylpropane-1-sulfonyl chloride?
The InChIKey is CEVWQBYMLUDSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO3S/c1-2-3-4-8-11-19-12-15(13-20(16,17)18)14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-13H2,1H3.
What are the key properties of 3-hexoxy-2-phenylpropane-1-sulfonyl chloride?
3-hexoxy-2-phenylpropane-1-sulfonyl chloride has a molecular weight of 318.87 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-2-phenylpropane-1-sulfonyl chloride is sourced from PubChem (CID 65015462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).