2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid

C17H18O5S — CID 88855082

IUPAC2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid
SMILESCCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C17H18O5S/c1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21/h4-12H,3H2,1-2H3,(H,19,20,21)
InChIKeyPAFLRGYWYFBTFW-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.67
Rot. Bonds5

About 2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid

2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid (PubChem CID 88855082) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid
PubChem CID88855082
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid
SMILESCCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C17H18O5S/c1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21/h4-12H,3H2,1-2H3,(H,19,20,21)
InChIKeyPAFLRGYWYFBTFW-UHFFFAOYSA-N
XLogP3.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-butan-2-ylphenyl) 2-methoxybenzoate
CID 23011207
(4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012070
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
(4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate
CID 8777351
2-acetyloxycarbonylbenzenesulfonic acid
CID 174574667
2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6426010
2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882
(4-butan-2-ylphenyl) 3-(dimethylamino)benzoate
CID 89343363
4-(2-propylbenzoyl)oxybenzenesulfonic acid
CID 56636055
4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate
CID 23528175
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
2-heptoxycarbonylbenzenesulfonic acid
CID 18786841

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid?
The IUPAC name of 2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid (CID 88855082) is 2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid is CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid?
The InChIKey is PAFLRGYWYFBTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21/h4-12H,3H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid?
2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid has a molecular weight of 334.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid is sourced from PubChem (CID 88855082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).