3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride

C12H16Cl2O4S — CID 112588511

IUPAC3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
SMILESCC(C)(C)OCCOc1ccc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C12H16Cl2O4S/c1-12(2,3)18-7-6-17-11-5-4-9(8-10(11)13)19(14,15)16/h4-5,8H,6-7H2,1-3H3
InChIKeyUGZRGTQIGGUVIN-UHFFFAOYSA-N
MW327.23 g/mol
LogP3.46
Rot. Bonds5

About 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride

3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride (PubChem CID 112588511) has the molecular formula C12H16Cl2O4S and a molecular weight of 327.23 g/mol. Its IUPAC name is 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
PubChem CID112588511
Molecular FormulaC12H16Cl2O4S
Molecular Weight327.23 g/mol
Exact Mass326.01
IUPAC Name3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
SMILESCC(C)(C)OCCOc1ccc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C12H16Cl2O4S/c1-12(2,3)18-7-6-17-11-5-4-9(8-10(11)13)19(14,15)16/h4-5,8H,6-7H2,1-3H3
InChIKeyUGZRGTQIGGUVIN-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106450996
3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
CID 112587104
2-chloro-4-ethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzene
CID 138473747
3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride
CID 82916549
3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride
CID 82925747
3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 115942390
3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82915908
3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide
CID 61481232
4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide
CID 106726844
3-butoxy-4-chlorobenzenesulfonyl chloride
CID 50876022
3-chloro-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzenesulfonyl chloride
CID 82911095
4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide
CID 112587096

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride (CID 112588511) is 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride is CC(C)(C)OCCOc1ccc(S(=O)(=O)Cl)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride?
The InChIKey is UGZRGTQIGGUVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O4S/c1-12(2,3)18-7-6-17-11-5-4-9(8-10(11)13)19(14,15)16/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride?
3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride has a molecular weight of 327.23 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 112588511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).