3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride

C12H16Cl2O3S — CID 82925747

IUPAC3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride
SMILESCCC(CC)COc1ccc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C12H16Cl2O3S/c1-3-9(4-2)8-17-12-6-5-10(7-11(12)13)18(14,15)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyXXEIEWJVPLJNJY-UHFFFAOYSA-N
MW311.23 g/mol
LogP4.08
Rot. Bonds6

About 3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride

3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride (PubChem CID 82925747) has the molecular formula C12H16Cl2O3S and a molecular weight of 311.23 g/mol. Its IUPAC name is 3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride
PubChem CID82925747
Molecular FormulaC12H16Cl2O3S
Molecular Weight311.23 g/mol
Exact Mass310.02
IUPAC Name3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride
SMILESCCC(CC)COc1ccc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C12H16Cl2O3S/c1-3-9(4-2)8-17-12-6-5-10(7-11(12)13)18(14,15)16/h5-7,9H,3-4,8H2,1-2H3
InChIKeyXXEIEWJVPLJNJY-UHFFFAOYSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorobenzenesulfonyl chloride
CID 82917070
3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106450996
3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 112588511
3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82915908
3-ethyl-4-(2-methylpropoxy)benzenesulfonyl chloride
CID 99109853
2-[(2-bromo-4-chlorophenoxy)methyl]butane-1-sulfonyl chloride
CID 64999201
4-(2-ethylbutoxy)-3,5-difluorobenzenesulfonyl chloride
CID 82927491
1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene
CID 64995229
2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013058
3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride
CID 82916549
N-[(2S)-butan-2-yl]-3-chloro-4-ethoxybenzenesulfonamide
CID 124505539
3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
CID 82911090

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride (CID 82925747) is 3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride is CCC(CC)COc1ccc(S(=O)(=O)Cl)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride?
The InChIKey is XXEIEWJVPLJNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O3S/c1-3-9(4-2)8-17-12-6-5-10(7-11(12)13)18(14,15)16/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride?
3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride has a molecular weight of 311.23 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82925747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).