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

C11H14Cl2O4S — CID 106450996

IUPAC3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride
SMILESCCCOCCOc1ccc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C11H14Cl2O4S/c1-2-5-16-6-7-17-11-4-3-9(8-10(11)12)18(13,14)15/h3-4,8H,2,5-7H2,1H3
InChIKeyHEQULNREUYDDJY-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.07
Rot. Bonds7

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

3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride (PubChem CID 106450996) has the molecular formula C11H14Cl2O4S and a molecular weight of 313.20 g/mol. Its IUPAC name is 3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride
PubChem CID106450996
Molecular FormulaC11H14Cl2O4S
Molecular Weight313.20 g/mol
Exact Mass312.00
IUPAC Name3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride
SMILESCCCOCCOc1ccc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C11H14Cl2O4S/c1-2-5-16-6-7-17-11-4-3-9(8-10(11)12)18(13,14)15/h3-4,8H,2,5-7H2,1H3
InChIKeyHEQULNREUYDDJY-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.07
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-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106451030
3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 112588511
4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 87522161
[3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid
CID 131397362
3-chloro-4-(2-ethylbutoxy)benzenesulfonyl chloride
CID 82925747
3-butoxy-4-chlorobenzenesulfonyl chloride
CID 50876022
3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride
CID 82916549
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride
CID 103178240
4-bromo-3-propoxybenzenesulfonyl chloride
CID 50876046
3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82915908
3-chloro-4-[3-(2-methoxyethoxy)propoxy]benzenesulfonamide
CID 103410565
4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride
CID 103178206

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride (CID 106450996) is 3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride is CCCOCCOc1ccc(S(=O)(=O)Cl)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride?
The InChIKey is HEQULNREUYDDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O4S/c1-2-5-16-6-7-17-11-4-3-9(8-10(11)12)18(13,14)15/h3-4,8H,2,5-7H2,1H3.
What are the key properties of 3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride?
3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride has a molecular weight of 313.20 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 106450996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).