3-phenoxypropane-1-sulfonyl chloride

C9H11ClO3S — CID 62937989

IUPAC3-phenoxypropane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCOc1ccccc1
InChIInChI=1S/C9H11ClO3S/c10-14(11,12)8-4-7-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyKQQXONXRBRPWRN-UHFFFAOYSA-N
MW234.70 g/mol
LogP2.02
Rot. Bonds5

About 3-phenoxypropane-1-sulfonyl chloride

3-phenoxypropane-1-sulfonyl chloride (PubChem CID 62937989) has the molecular formula C9H11ClO3S and a molecular weight of 234.70 g/mol. Its IUPAC name is 3-phenoxypropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-phenoxypropane-1-sulfonyl chloride
PubChem CID62937989
Molecular FormulaC9H11ClO3S
Molecular Weight234.70 g/mol
Exact Mass234.01
IUPAC Name3-phenoxypropane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCOc1ccccc1
InChIInChI=1S/C9H11ClO3S/c10-14(11,12)8-4-7-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyKQQXONXRBRPWRN-UHFFFAOYSA-N
XLogP2.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.70
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-phenoxypropane-1-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dichloro-bis(3-phenoxypropyl)-λ4-sulfane
CID 126763553
trichloro(3-phenoxypropyl)-λ4-sulfane
CID 170234656
2-phenoxyethanesulfonamide
CID 54595861
10-phenoxydecane-1-sulfonic acid
CID 58984193
2-methyl-2-(3-phenoxypropylsulfonyl)propanoic acid
CID 81229811
2-(4-methoxyphenoxy)ethanesulfonyl chloride
CID 54594527
sulfuryl dichloride;2,2,2-trifluoroethoxybenzene
CID 87396424
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783
4-(3-phenoxypropylsulfonyl)butan-2-amine
CID 81193496
3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride
CID 83235024
chlorosulfonyloxymethoxybenzene
CID 55280416
4-phenylbutane-1-sulfonyl chloride
CID 13237419

Frequently Asked Questions

What is the IUPAC name of 3-phenoxypropane-1-sulfonyl chloride?
The IUPAC name of 3-phenoxypropane-1-sulfonyl chloride (CID 62937989) is 3-phenoxypropane-1-sulfonyl chloride.
What is the SMILES notation for 3-phenoxypropane-1-sulfonyl chloride?
The canonical SMILES for 3-phenoxypropane-1-sulfonyl chloride is O=S(=O)(Cl)CCCOc1ccccc1.
What is the InChIKey of 3-phenoxypropane-1-sulfonyl chloride?
The InChIKey is KQQXONXRBRPWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3S/c10-14(11,12)8-4-7-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 3-phenoxypropane-1-sulfonyl chloride?
3-phenoxypropane-1-sulfonyl chloride has a molecular weight of 234.70 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropane-1-sulfonyl chloride is sourced from PubChem (CID 62937989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).