3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C18H17NO5S2 — CID 55821968

IUPAC3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2o1)OCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO5S2/c20-17(13-25-18-19-15-9-4-5-10-16(15)24-18)23-11-6-12-26(21,22)14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2
InChIKeyVOSVCDJKXVJCAO-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.33
Rot. Bonds8

About 3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 55821968) has the molecular formula C18H17NO5S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID55821968
Molecular FormulaC18H17NO5S2
Molecular Weight391.47 g/mol
Exact Mass391.05
IUPAC Name3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESO=C(CSc1nc2ccccc2o1)OCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO5S2/c20-17(13-25-18-19-15-9-4-5-10-16(15)24-18)23-11-6-12-26(21,22)14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2
InChIKeyVOSVCDJKXVJCAO-UHFFFAOYSA-N
XLogP3.33
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 690612
1,3-benzoxazol-2-ylmethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 9458118
2-(4-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835978
2-(2-chlorophenoxy)ethyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7835977
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836051
methyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7836099
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(1,3-benzoxazol-2-ylsulfanyl)ethanone
CID 90587487
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 4781189
[2-(4-ethylphenyl)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836042
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836138
methyl 4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]oxymethyl]benzoate
CID 7836277
(2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 1238722

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of 3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 55821968) is 3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for 3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for 3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is O=C(CSc1nc2ccccc2o1)OCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is VOSVCDJKXVJCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S2/c20-17(13-25-18-19-15-9-4-5-10-16(15)24-18)23-11-6-12-26(21,22)14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2.
What are the key properties of 3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 391.47 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 55821968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).