2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid

C19H22O4S — CID 67722902

IUPAC2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid
SMILESCc1ccc(S(=O)(=O)C(C(=O)O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C19H22O4S/c1-13-5-11-16(12-6-13)24(22,23)17(18(20)21)14-7-9-15(10-8-14)19(2,3)4/h5-12,17H,1-4H3,(H,20,21)
InChIKeyNSQOVEJPTDSCEF-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.89
Rot. Bonds4

About 2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid

2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid (PubChem CID 67722902) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid
PubChem CID67722902
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid
SMILESCc1ccc(S(=O)(=O)C(C(=O)O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C19H22O4S/c1-13-5-11-16(12-6-13)24(22,23)17(18(20)21)14-7-9-15(10-8-14)19(2,3)4/h5-12,17H,1-4H3,(H,20,21)
InChIKeyNSQOVEJPTDSCEF-UHFFFAOYSA-N
XLogP3.89
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one
CID 71320977
1-chloro-2-methyl-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 10849115
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
N-[2-(4-tert-butylphenyl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 163217184
2-[isocyano-(4-methylphenyl)sulfonylmethyl]-3,3-dimethylbutanoic acid
CID 87406047
2-(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 20532744
1-tert-butyl-4-methylbenzene
CID 163486601
1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 131742786
4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid
CID 11953713
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 163217185

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid (CID 67722902) is 2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid is Cc1ccc(S(=O)(=O)C(C(=O)O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid?
The InChIKey is NSQOVEJPTDSCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-13-5-11-16(12-6-13)24(22,23)17(18(20)21)14-7-9-15(10-8-14)19(2,3)4/h5-12,17H,1-4H3,(H,20,21).
What are the key properties of 2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid?
2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid has a molecular weight of 346.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfonylacetic acid is sourced from PubChem (CID 67722902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).