3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate

C23H21NO4S — CID 19420776

IUPAC3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C23H21NO4S/c1-17-8-14-20(15-9-17)29(25,26)27-16-4-5-18-10-12-19(13-11-18)23-24-21-6-2-3-7-22(21)28-23/h2-3,6-15H,4-5,16H2,1H3
InChIKeyFXXLZSKGWDCUBU-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.14
Rot. Bonds7

About 3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate

3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate (PubChem CID 19420776) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate
PubChem CID19420776
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C23H21NO4S/c1-17-8-14-20(15-9-17)29(25,26)27-16-4-5-18-10-12-19(13-11-18)23-24-21-6-2-3-7-22(21)28-23/h2-3,6-15H,4-5,16H2,1H3
InChIKeyFXXLZSKGWDCUBU-UHFFFAOYSA-N
XLogP5.14
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole
CID 91678637
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
4-methylbenzenesulfonyl chloride;3-phenylpropan-1-ol;3-phenylpropyl 4-methylbenzenesulfonate
CID 159535184
2-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 21413791
3-(3-methyl-2H-indazol-5-yl)propyl 4-methylbenzenesulfonate
CID 58812085
1-(1,3-benzoxazol-2-yl)ethyl 4-methylbenzenesulfonate
CID 5008777
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate
CID 15328769
2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58979246
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid
CID 58810936
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole
CID 155301867

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate (CID 19420776) is 3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCc2ccc(-c3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of 3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate?
The InChIKey is FXXLZSKGWDCUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-17-8-14-20(15-9-17)29(25,26)27-16-4-5-18-10-12-19(13-11-18)23-24-21-6-2-3-7-22(21)28-23/h2-3,6-15H,4-5,16H2,1H3.
What are the key properties of 3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate?
3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate has a molecular weight of 407.49 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 19420776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).