3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride

C14H12Cl2O3S — CID 114839223

IUPAC3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C14H12Cl2O3S/c1-10-5-6-13(20(16,17)18)8-14(10)19-9-11-3-2-4-12(15)7-11/h2-8H,9H2,1H3
InChIKeyIOCQBJHTDWNQDF-UHFFFAOYSA-N
MW331.22 g/mol
LogP4.15
Rot. Bonds4

About 3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride

3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride (PubChem CID 114839223) has the molecular formula C14H12Cl2O3S and a molecular weight of 331.22 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride
PubChem CID114839223
Molecular FormulaC14H12Cl2O3S
Molecular Weight331.22 g/mol
Exact Mass329.99
IUPAC Name3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C14H12Cl2O3S/c1-10-5-6-13(20(16,17)18)8-14(10)19-9-11-3-2-4-12(15)7-11/h2-8H,9H2,1H3
InChIKeyIOCQBJHTDWNQDF-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 21419201
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CID 47003152
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CID 76314570
CID 76314570
CID 47003560
CID 47003560
CID 103047114
CID 103047114
CID 103047117
CID 103047117
CID 103047119
CID 103047119
CID 122521335
CID 122521335
CID 135272124
CID 135272124
CID 146183977
CID 146183977
CID 146461898
CID 146461898

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride (CID 114839223) is 3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride is Cc1ccc(S(=O)(=O)Cl)cc1OCc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride?
The InChIKey is IOCQBJHTDWNQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O3S/c1-10-5-6-13(20(16,17)18)8-14(10)19-9-11-3-2-4-12(15)7-11/h2-8H,9H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride?
3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride has a molecular weight of 331.22 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methoxy]-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 114839223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).