4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride

C10H12ClFO3S — CID 81106046

IUPAC4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride
SMILESCc1cc(OCCCF)ccc1S(=O)(=O)Cl
InChIInChI=1S/C10H12ClFO3S/c1-8-7-9(15-6-2-5-12)3-4-10(8)16(11,13)14/h3-4,7H,2,5-6H2,1H3
InChIKeyWFVGCDAEUVUUJT-UHFFFAOYSA-N
MW266.72 g/mol
LogP2.66
Rot. Bonds5

About 4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride

4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride (PubChem CID 81106046) has the molecular formula C10H12ClFO3S and a molecular weight of 266.72 g/mol. Its IUPAC name is 4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride
PubChem CID81106046
Molecular FormulaC10H12ClFO3S
Molecular Weight266.72 g/mol
Exact Mass266.02
IUPAC Name4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride
SMILESCc1cc(OCCCF)ccc1S(=O)(=O)Cl
InChIInChI=1S/C10H12ClFO3S/c1-8-7-9(15-6-2-5-12)3-4-10(8)16(11,13)14/h3-4,7H,2,5-6H2,1H3
InChIKeyWFVGCDAEUVUUJT-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 52.66
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

2-methyl-4-(4,4,4-trifluorobutoxy)benzenesulfonyl chloride
CID 113326282
2-methyl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride
CID 64554785
2-methyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
CID 106722837
4-(2-fluoroethoxy)-2-methylbenzenesulfonamide
CID 80694123
4-[(E)-but-2-enoxy]-2-methylbenzenesulfonyl chloride
CID 82915922
2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride
CID 82911652
4-[(5-chloro-2-fluorophenyl)methoxy]-2-methylbenzenesulfonyl chloride
CID 103046517
4-[(2-chlorophenyl)methoxy]-2-methylbenzenesulfonyl chloride
CID 60725527
4-[(3-chloro-2-fluorophenyl)methoxy]-2-methylbenzenesulfonyl chloride
CID 102855855
4-(4-chloro-3,5-dimethylphenoxy)-2-methylbenzenesulfonyl chloride
CID 43436519
4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 81106790
2-methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride
CID 82917403

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride?
The IUPAC name of 4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride (CID 81106046) is 4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride is Cc1cc(OCCCF)ccc1S(=O)(=O)Cl.
What is the InChIKey of 4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride?
The InChIKey is WFVGCDAEUVUUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO3S/c1-8-7-9(15-6-2-5-12)3-4-10(8)16(11,13)14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride?
4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride has a molecular weight of 266.72 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropoxy)-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 81106046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).