3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride

C12H16ClFO3S — CID 78987373

IUPAC3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride
SMILESCCCC(C)COc1ccc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C12H16ClFO3S/c1-3-4-9(2)8-17-12-6-5-10(7-11(12)14)18(13,15)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyMJPPBIIDFQBPME-UHFFFAOYSA-N
MW294.77 g/mol
LogP3.57
Rot. Bonds6

About 3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride

3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride (PubChem CID 78987373) has the molecular formula C12H16ClFO3S and a molecular weight of 294.77 g/mol. Its IUPAC name is 3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride
PubChem CID78987373
Molecular FormulaC12H16ClFO3S
Molecular Weight294.77 g/mol
Exact Mass294.05
IUPAC Name3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride
SMILESCCCC(C)COc1ccc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C12H16ClFO3S/c1-3-4-9(2)8-17-12-6-5-10(7-11(12)14)18(13,15)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyMJPPBIIDFQBPME-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-(2-methylpentoxy)benzenesulfonyl 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

4-(chloromethyl)-2-fluoro-1-(2-methylpentoxy)benzene
CID 107691330
3-ethyl-4-(2-methylpropoxy)benzenesulfonyl chloride
CID 99109853
4-[2-(ethylamino)-2-oxoethoxy]-3-fluorobenzenesulfonyl chloride
CID 82917384
N-[[3-fluoro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 107687215
4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 60922524
N-[[3-fluoro-4-(2-methylpentoxy)phenyl]methyl]cyclopropanamine
CID 107688044
N-[[3-fluoro-4-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107688798
4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride
CID 107889742
4-(1-cyanopropoxy)-3-fluorobenzenesulfonyl chloride
CID 82918014
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-fluorobenzenesulfonyl chloride
CID 82917859
3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride
CID 82925747
3-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]benzenesulfonyl chloride
CID 82916085

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride?
The IUPAC name of 3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride (CID 78987373) is 3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride is CCCC(C)COc1ccc(S(=O)(=O)Cl)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride?
The InChIKey is MJPPBIIDFQBPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO3S/c1-3-4-9(2)8-17-12-6-5-10(7-11(12)14)18(13,15)16/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride?
3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride has a molecular weight of 294.77 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride is sourced from PubChem (CID 78987373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).