3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride

C14H21ClO4S — CID 61484808

IUPAC3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride
SMILESCC(C)OCCOc1ccc(S(=O)(=O)Cl)cc1C(C)C
InChIInChI=1S/C14H21ClO4S/c1-10(2)13-9-12(20(15,16)17)5-6-14(13)19-8-7-18-11(3)4/h5-6,9-11H,7-8H2,1-4H3
InChIKeyDAKLGGLZFYWCOB-UHFFFAOYSA-N
MW320.84 g/mol
LogP3.54
Rot. Bonds7

About 3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride

3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride (PubChem CID 61484808) has the molecular formula C14H21ClO4S and a molecular weight of 320.84 g/mol. Its IUPAC name is 3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride
PubChem CID61484808
Molecular FormulaC14H21ClO4S
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC Name3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride
SMILESCC(C)OCCOc1ccc(S(=O)(=O)Cl)cc1C(C)C
InChIInChI=1S/C14H21ClO4S/c1-10(2)13-9-12(20(15,16)17)5-6-14(13)19-8-7-18-11(3)4/h5-6,9-11H,7-8H2,1-4H3
InChIKeyDAKLGGLZFYWCOB-UHFFFAOYSA-N
XLogP3.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 53.54
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

4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 61057681
3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82913219
4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 60922524
3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106451030
4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride
CID 82909574
3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 43247068
3-butan-2-yl-4-pentoxybenzenesulfonyl chloride
CID 43134446
4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 43560231
4-phenylmethoxy-3-propan-2-ylbenzenesulfonyl chloride
CID 43247067
5-methylsulfonyl-2-(2-propan-2-yloxyethoxy)aniline
CID 43382647
4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride
CID 107889742
2,3-difluoro-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride
CID 63036585

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride (CID 61484808) is 3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride is CC(C)OCCOc1ccc(S(=O)(=O)Cl)cc1C(C)C.
What is the InChIKey of 3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride?
The InChIKey is DAKLGGLZFYWCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO4S/c1-10(2)13-9-12(20(15,16)17)5-6-14(13)19-8-7-18-11(3)4/h5-6,9-11H,7-8H2,1-4H3.
What are the key properties of 3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride?
3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride has a molecular weight of 320.84 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 61484808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).