2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride

C13H16ClF3O3S — CID 64553762

IUPAC2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride
SMILESCc1cc(OCCC(F)(F)F)c(C(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H16ClF3O3S/c1-8(2)10-7-12(21(14,18)19)9(3)6-11(10)20-5-4-13(15,16)17/h6-8H,4-5H2,1-3H3
InChIKeyXEZNWOYYYLTJMB-UHFFFAOYSA-N
MW344.78 g/mol
LogP4.38
Rot. Bonds5

About 2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride

2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride (PubChem CID 64553762) has the molecular formula C13H16ClF3O3S and a molecular weight of 344.78 g/mol. Its IUPAC name is 2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride
PubChem CID64553762
Molecular FormulaC13H16ClF3O3S
Molecular Weight344.78 g/mol
Exact Mass344.05
IUPAC Name2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride
SMILESCc1cc(OCCC(F)(F)F)c(C(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C13H16ClF3O3S/c1-8(2)10-7-12(21(14,18)19)9(3)6-11(10)20-5-4-13(15,16)17/h6-8H,4-5H2,1-3H3
InChIKeyXEZNWOYYYLTJMB-UHFFFAOYSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride?
The IUPAC name of 2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride (CID 64553762) is 2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride is Cc1cc(OCCC(F)(F)F)c(C(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride?
The InChIKey is XEZNWOYYYLTJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3O3S/c1-8(2)10-7-12(21(14,18)19)9(3)6-11(10)20-5-4-13(15,16)17/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride?
2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride has a molecular weight of 344.78 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-propan-2-yl-4-(3,3,3-trifluoropropoxy)benzenesulfonyl chloride is sourced from PubChem (CID 64553762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).