4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride

C15H14ClFO3S — CID 81106787

IUPAC4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OCCCF)c(-c2ccccc2)c1
InChIInChI=1S/C15H14ClFO3S/c16-21(18,19)13-7-8-15(20-10-4-9-17)14(11-13)12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2
InChIKeyDIKHSXVUWPPFRC-UHFFFAOYSA-N
MW328.79 g/mol
LogP4.02
Rot. Bonds6

About 4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride

4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride (PubChem CID 81106787) has the molecular formula C15H14ClFO3S and a molecular weight of 328.79 g/mol. Its IUPAC name is 4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride
PubChem CID81106787
Molecular FormulaC15H14ClFO3S
Molecular Weight328.79 g/mol
Exact Mass328.03
IUPAC Name4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OCCCF)c(-c2ccccc2)c1
InChIInChI=1S/C15H14ClFO3S/c16-21(18,19)13-7-8-15(20-10-4-9-17)14(11-13)12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2
InChIKeyDIKHSXVUWPPFRC-UHFFFAOYSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride?
The IUPAC name of 4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride (CID 81106787) is 4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride?
The canonical SMILES for 4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(OCCCF)c(-c2ccccc2)c1.
What is the InChIKey of 4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride?
The InChIKey is DIKHSXVUWPPFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFO3S/c16-21(18,19)13-7-8-15(20-10-4-9-17)14(11-13)12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2.
What are the key properties of 4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride?
4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride has a molecular weight of 328.79 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropoxy)-3-phenylbenzenesulfonyl chloride is sourced from PubChem (CID 81106787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).