4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride

C12H15ClF2O3S — CID 82927491

IUPAC4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride
SMILESCCC(CC)COc1c(F)cc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C12H15ClF2O3S/c1-3-8(4-2)7-18-12-10(14)5-9(6-11(12)15)19(13,16)17/h5-6,8H,3-4,7H2,1-2H3
InChIKeyMWLADQRMPJIHBO-UHFFFAOYSA-N
MW312.77 g/mol
LogP3.71
Rot. Bonds6

About 4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride

4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride (PubChem CID 82927491) has the molecular formula C12H15ClF2O3S and a molecular weight of 312.77 g/mol. Its IUPAC name is 4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride
PubChem CID82927491
Molecular FormulaC12H15ClF2O3S
Molecular Weight312.77 g/mol
Exact Mass312.04
IUPAC Name4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride
SMILESCCC(CC)COc1c(F)cc(S(=O)(=O)Cl)cc1F
InChIInChI=1S/C12H15ClF2O3S/c1-3-8(4-2)7-18-12-10(14)5-9(6-11(12)15)19(13,16)17/h5-6,8H,3-4,7H2,1-2H3
InChIKeyMWLADQRMPJIHBO-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethylbutoxy)-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 82927294
3,5-difluoro-4-(2-methylidenebutoxy)benzenesulfonyl chloride
CID 82921830
3,5-difluoro-4-propan-2-yloxybenzenesulfonyl chloride
CID 115704040
3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82921324
4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82921031
4-(3-chloro-2-methylprop-2-enoxy)-3,5-difluorobenzenesulfonyl chloride
CID 106437252
3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride
CID 82925747
4-[3-(ethylamino)-3-oxopropoxy]-3,5-difluorobenzenesulfonyl chloride
CID 82921179
3-(4-chlorosulfonyl-2,6-difluorophenoxy)propanoic acid
CID 81268857
methyl 2-(4-chlorosulfonyl-2,6-difluorophenoxy)acetate;methyl 2-(2,6-difluoro-4-sulfanylphenoxy)acetate
CID 161085130
5-(chloromethyl)-2-(2-ethylhexoxy)-1,3-difluorobenzene
CID 79887959
3,5-difluoro-4-[(3-fluorophenyl)methoxy]benzenesulfonyl chloride
CID 81264847

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride?
The IUPAC name of 4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride (CID 82927491) is 4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride.
What is the SMILES notation for 4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride?
The canonical SMILES for 4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride is CCC(CC)COc1c(F)cc(S(=O)(=O)Cl)cc1F.
What is the InChIKey of 4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride?
The InChIKey is MWLADQRMPJIHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2O3S/c1-3-8(4-2)7-18-12-10(14)5-9(6-11(12)15)19(13,16)17/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride?
4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride has a molecular weight of 312.77 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride is sourced from PubChem (CID 82927491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).