3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride

C15H23ClO3S — CID 65012527

IUPAC3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride
SMILESCCCc1ccc(OCC(CS(=O)(=O)Cl)C(C)C)cc1
InChIInChI=1S/C15H23ClO3S/c1-4-5-13-6-8-15(9-7-13)19-10-14(12(2)3)11-20(16,17)18/h6-9,12,14H,4-5,10-11H2,1-3H3
InChIKeyWRJKHNBFZSSCJT-UHFFFAOYSA-N
MW318.87 g/mol
LogP3.86
Rot. Bonds8

About 3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride

3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride (PubChem CID 65012527) has the molecular formula C15H23ClO3S and a molecular weight of 318.87 g/mol. Its IUPAC name is 3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride
PubChem CID65012527
Molecular FormulaC15H23ClO3S
Molecular Weight318.87 g/mol
Exact Mass318.11
IUPAC Name3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride
SMILESCCCc1ccc(OCC(CS(=O)(=O)Cl)C(C)C)cc1
InChIInChI=1S/C15H23ClO3S/c1-4-5-13-6-8-15(9-7-13)19-10-14(12(2)3)11-20(16,17)18/h6-9,12,14H,4-5,10-11H2,1-3H3
InChIKeyWRJKHNBFZSSCJT-UHFFFAOYSA-N
XLogP3.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-cyanophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013280
3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride
CID 65013180
2-[(3-ethoxyphenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013237
2-[(4-ethylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012648
3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide
CID 65015481
2-[(4-chlorophenyl)methoxymethyl]-3-methylbutane-1-sulfonyl chloride
CID 65131172
N-ethyl-2-methyl-3-(4-propylphenoxy)propan-1-amine
CID 62549610
2-[(2-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013184
(4-propylphenyl) hypochlorite
CID 175330115
3,3-dimethyl-1-(4-propylphenoxy)butan-2-amine
CID 62548208
2-(phenoxymethyl)pentane-1-sulfonyl chloride
CID 65012905
2-methyl-N-propyl-3-(4-propylphenoxy)propan-1-amine
CID 62549611

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride?
The IUPAC name of 3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride (CID 65012527) is 3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride.
What is the SMILES notation for 3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride?
The canonical SMILES for 3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride is CCCc1ccc(OCC(CS(=O)(=O)Cl)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride?
The InChIKey is WRJKHNBFZSSCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO3S/c1-4-5-13-6-8-15(9-7-13)19-10-14(12(2)3)11-20(16,17)18/h6-9,12,14H,4-5,10-11H2,1-3H3.
What are the key properties of 3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride?
3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride has a molecular weight of 318.87 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonyl chloride is sourced from PubChem (CID 65012527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).