1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene

C23H24O3S — CID 2948852

IUPAC1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene
SMILESCC(C)(C)c1ccc(OCc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H24O3S/c1-23(2,3)19-11-13-20(14-12-19)26-17-18-9-15-22(16-10-18)27(24,25)21-7-5-4-6-8-21/h4-16H,17H2,1-3H3
InChIKeyDMEJYYCMXMDWKY-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.40
Rot. Bonds5

About 1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene

1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene (PubChem CID 2948852) has the molecular formula C23H24O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene
PubChem CID2948852
Molecular FormulaC23H24O3S
Molecular Weight380.51 g/mol
Exact Mass380.14
IUPAC Name1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene
SMILESCC(C)(C)c1ccc(OCc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H24O3S/c1-23(2,3)19-11-13-20(14-12-19)26-17-18-9-15-22(16-10-18)27(24,25)21-7-5-4-6-8-21/h4-16H,17H2,1-3H3
InChIKeyDMEJYYCMXMDWKY-UHFFFAOYSA-N
XLogP5.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzenesulfonyl)-4-(phenoxymethyl)benzene
CID 925876
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967
3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one
CID 22360149
1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene
CID 139826912
2-(4-phenylmethoxyphenyl)sulfonylphenol
CID 14178379
1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene
CID 139826974
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
1-[4-[[4-(methoxymethyl)phenyl]methoxy]phenyl]sulfonyl-4-methylbenzene
CID 176847126
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]acetic acid
CID 20985349
1-tert-butyl-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280079
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene?
The IUPAC name of 1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene (CID 2948852) is 1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene is CC(C)(C)c1ccc(OCc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene?
The InChIKey is DMEJYYCMXMDWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O3S/c1-23(2,3)19-11-13-20(14-12-19)26-17-18-9-15-22(16-10-18)27(24,25)21-7-5-4-6-8-21/h4-16H,17H2,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene?
1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene has a molecular weight of 380.51 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene is sourced from PubChem (CID 2948852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).