2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride

C16H17ClO3S — CID 43436473

IUPAC2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride
SMILESCc1cc(Oc2ccc(C(C)C)cc2)ccc1S(=O)(=O)Cl
InChIInChI=1S/C16H17ClO3S/c1-11(2)13-4-6-14(7-5-13)20-15-8-9-16(12(3)10-15)21(17,18)19/h4-11H,1-3H3
InChIKeyTVRICUOUXOSFIG-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.84
Rot. Bonds4

About 2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride

2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride (PubChem CID 43436473) has the molecular formula C16H17ClO3S and a molecular weight of 324.83 g/mol. Its IUPAC name is 2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride
PubChem CID43436473
Molecular FormulaC16H17ClO3S
Molecular Weight324.83 g/mol
Exact Mass324.06
IUPAC Name2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride
SMILESCc1cc(Oc2ccc(C(C)C)cc2)ccc1S(=O)(=O)Cl
InChIInChI=1S/C16H17ClO3S/c1-11(2)13-4-6-14(7-5-13)20-15-8-9-16(12(3)10-15)21(17,18)19/h4-11H,1-3H3
InChIKeyTVRICUOUXOSFIG-UHFFFAOYSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride?
The IUPAC name of 2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride (CID 43436473) is 2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride is Cc1cc(Oc2ccc(C(C)C)cc2)ccc1S(=O)(=O)Cl.
What is the InChIKey of 2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride?
The InChIKey is TVRICUOUXOSFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO3S/c1-11(2)13-4-6-14(7-5-13)20-15-8-9-16(12(3)10-15)21(17,18)19/h4-11H,1-3H3.
What are the key properties of 2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride?
2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride has a molecular weight of 324.83 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride is sourced from PubChem (CID 43436473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).