2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride

C17H19ClO3S — CID 18705169

IUPAC2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride
SMILESCCC(C)c1ccc(Oc2ccccc2S(=O)(=O)Cl)cc1C
InChIInChI=1S/C17H19ClO3S/c1-4-12(2)15-10-9-14(11-13(15)3)21-16-7-5-6-8-17(16)22(18,19)20/h5-12H,4H2,1-3H3
InChIKeyPCILGAMOVLJTFG-UHFFFAOYSA-N
MW338.86 g/mol
LogP5.23
Rot. Bonds5

About 2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride

2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride (PubChem CID 18705169) has the molecular formula C17H19ClO3S and a molecular weight of 338.86 g/mol. Its IUPAC name is 2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride
PubChem CID18705169
Molecular FormulaC17H19ClO3S
Molecular Weight338.86 g/mol
Exact Mass338.07
IUPAC Name2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride
SMILESCCC(C)c1ccc(Oc2ccccc2S(=O)(=O)Cl)cc1C
InChIInChI=1S/C17H19ClO3S/c1-4-12(2)15-10-9-14(11-13(15)3)21-16-7-5-6-8-17(16)22(18,19)20/h5-12H,4H2,1-3H3
InChIKeyPCILGAMOVLJTFG-UHFFFAOYSA-N
XLogP5.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.86
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4,5-trimethylphenoxy)benzenesulfonyl chloride
CID 18791826
2-(4-chlorophenoxy)benzenesulfonyl chloride
CID 18687924
2-pentan-2-yloxybenzenesulfonyl chloride
CID 86197607
2-butoxybenzenesulfonyl chloride
CID 21253032
1,4-di(butan-2-yl)-2-methylbenzene
CID 58616694
2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride
CID 82911652
6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol
CID 83937319
2-methyl-4-(4-propan-2-ylphenoxy)benzenesulfonyl chloride
CID 43436473
2-(3-methyl-4-propan-2-ylphenoxy)benzoic acid
CID 29047649
1-[2-(4-chloro-3-methylphenoxy)phenyl]propan-1-amine
CID 112678379
(1R)-1-[2-(4-chloro-3-methylphenoxy)phenyl]propan-1-ol
CID 103960425
(1S)-1-[2-(3,4-dimethylphenoxy)phenyl]propan-1-amine
CID 103959252

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride?
The IUPAC name of 2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride (CID 18705169) is 2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride is CCC(C)c1ccc(Oc2ccccc2S(=O)(=O)Cl)cc1C.
What is the InChIKey of 2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride?
The InChIKey is PCILGAMOVLJTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO3S/c1-4-12(2)15-10-9-14(11-13(15)3)21-16-7-5-6-8-17(16)22(18,19)20/h5-12H,4H2,1-3H3.
What are the key properties of 2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride?
2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride has a molecular weight of 338.86 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-yl-3-methylphenoxy)benzenesulfonyl chloride is sourced from PubChem (CID 18705169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).