1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate

C23H32O10S — CID 59918016

IUPAC1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate
SMILESO=C(OCC1COCCOCCOCCOCCO1)c1cccc(CS(=O)(=O)CC#CCO)c1
InChIInChI=1S/C23H32O10S/c24-6-1-2-15-34(26,27)19-20-4-3-5-21(16-20)23(25)33-18-22-17-31-12-11-29-8-7-28-9-10-30-13-14-32-22/h3-5,16,22,24H,6-15,17-19H2
InChIKeyVFMJMFXXIKCHMX-UHFFFAOYSA-N
MW500.57 g/mol
LogP0.22
Rot. Bonds6

About 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate

1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate (PubChem CID 59918016) has the molecular formula C23H32O10S and a molecular weight of 500.57 g/mol. Its IUPAC name is 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate
PubChem CID59918016
Molecular FormulaC23H32O10S
Molecular Weight500.57 g/mol
Exact Mass500.17
IUPAC Name1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate
SMILESO=C(OCC1COCCOCCOCCOCCO1)c1cccc(CS(=O)(=O)CC#CCO)c1
InChIInChI=1S/C23H32O10S/c24-6-1-2-15-34(26,27)19-20-4-3-5-21(16-20)23(25)33-18-22-17-31-12-11-29-8-7-28-9-10-30-13-14-32-22/h3-5,16,22,24H,6-15,17-19H2
InChIKeyVFMJMFXXIKCHMX-UHFFFAOYSA-N
XLogP0.22
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate
CID 94871804
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 129194834
oxan-4-ylmethyl 3-(aminomethyl)benzoate
CID 62384374
ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate
CID 24727470
(2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836549
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
tris(oxiran-2-ylmethyl) bicyclo[4.2.0]octa-1(6),2,4-triene-3,7,8-tricarboxylate
CID 134476833
oxan-2-ylmethyl 3-phenylbenzoate
CID 23625075
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide
CID 55083536
N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 95861904

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate?
The IUPAC name of 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate (CID 59918016) is 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate.
What is the SMILES notation for 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate?
The canonical SMILES for 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate is O=C(OCC1COCCOCCOCCOCCO1)c1cccc(CS(=O)(=O)CC#CCO)c1.
What is the InChIKey of 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate?
The InChIKey is VFMJMFXXIKCHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O10S/c24-6-1-2-15-34(26,27)19-20-4-3-5-21(16-20)23(25)33-18-22-17-31-12-11-29-8-7-28-9-10-30-13-14-32-22/h3-5,16,22,24H,6-15,17-19H2.
What are the key properties of 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate?
1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate has a molecular weight of 500.57 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl 3-(4-hydroxybut-2-ynylsulfonylmethyl)benzoate is sourced from PubChem (CID 59918016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).