4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride

C14H21ClO3S — CID 107889742

IUPAC4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride
SMILESCCCC(C)Oc1ccc(S(=O)(=O)Cl)cc1C(C)C
InChIInChI=1S/C14H21ClO3S/c1-5-6-11(4)18-14-8-7-12(19(15,16)17)9-13(14)10(2)3/h7-11H,5-6H2,1-4H3
InChIKeyQTJVKLJHVQPXMY-UHFFFAOYSA-N
MW304.84 g/mol
LogP4.30
Rot. Bonds6

About 4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride

4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride (PubChem CID 107889742) has the molecular formula C14H21ClO3S and a molecular weight of 304.84 g/mol. Its IUPAC name is 4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride
PubChem CID107889742
Molecular FormulaC14H21ClO3S
Molecular Weight304.84 g/mol
Exact Mass304.09
IUPAC Name4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride
SMILESCCCC(C)Oc1ccc(S(=O)(=O)Cl)cc1C(C)C
InChIInChI=1S/C14H21ClO3S/c1-5-6-11(4)18-14-8-7-12(19(15,16)17)9-13(14)10(2)3/h7-11H,5-6H2,1-4H3
InChIKeyQTJVKLJHVQPXMY-UHFFFAOYSA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 61057681
5-chloro-2-pentan-2-yloxybenzenesulfonyl chloride
CID 107889750
4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 60922524
2,3-dimethyl-4-pentan-2-yloxybenzenesulfonyl chloride
CID 107889725
2-pentan-2-yloxybenzenesulfonyl chloride
CID 86197607
3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 43247068
3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride
CID 61484808
4-chloro-3-propan-2-ylbenzenesulfonyl chloride
CID 58268238
3-butan-2-yl-4-methoxybenzenesulfonyl chloride
CID 43134452
4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 43560231
4-phenylmethoxy-3-propan-2-ylbenzenesulfonyl chloride
CID 43247067
3-fluoro-4-(2-methylpentoxy)benzenesulfonyl chloride
CID 78987373

Frequently Asked Questions

What is the IUPAC name of 4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride?
The IUPAC name of 4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride (CID 107889742) is 4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride.
What is the SMILES notation for 4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride?
The canonical SMILES for 4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride is CCCC(C)Oc1ccc(S(=O)(=O)Cl)cc1C(C)C.
What is the InChIKey of 4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride?
The InChIKey is QTJVKLJHVQPXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3S/c1-5-6-11(4)18-14-8-7-12(19(15,16)17)9-13(14)10(2)3/h7-11H,5-6H2,1-4H3.
What are the key properties of 4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride?
4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride has a molecular weight of 304.84 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride is sourced from PubChem (CID 107889742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).