(2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate

C21H32O6S — CID 174435767

IUPAC(2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate
SMILESCCCCCCCCC(=O)CCCCCC(=O)OS(=O)(=O)c1ccccc1O
InChIInChI=1S/C21H32O6S/c1-2-3-4-5-6-8-13-18(22)14-9-7-10-17-21(24)27-28(25,26)20-16-12-11-15-19(20)23/h11-12,15-16,23H,2-10,13-14,17H2,1H3
InChIKeyDWMGJJKWOYVTDG-UHFFFAOYSA-N
MW412.55 g/mol
LogP4.89
Rot. Bonds15

About (2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate

(2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate (PubChem CID 174435767) has the molecular formula C21H32O6S and a molecular weight of 412.55 g/mol. Its IUPAC name is (2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate.

Molecular Properties

Compound Name(2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate
PubChem CID174435767
Molecular FormulaC21H32O6S
Molecular Weight412.55 g/mol
Exact Mass412.19
IUPAC Name(2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate
SMILESCCCCCCCCC(=O)CCCCCC(=O)OS(=O)(=O)c1ccccc1O
InChIInChI=1S/C21H32O6S/c1-2-3-4-5-6-8-13-18(22)14-9-7-10-17-21(24)27-28(25,26)20-16-12-11-15-19(20)23/h11-12,15-16,23H,2-10,13-14,17H2,1H3
InChIKeyDWMGJJKWOYVTDG-UHFFFAOYSA-N
XLogP4.89
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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1,1'-biphenyl;heptadecan-9-one
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benzenesulfonic acid;sulfo hexanoate
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CID 172802375
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CID 67788955
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Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate?
The IUPAC name of (2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate (CID 174435767) is (2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate.
What is the SMILES notation for (2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate?
The canonical SMILES for (2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate is CCCCCCCCC(=O)CCCCCC(=O)OS(=O)(=O)c1ccccc1O.
What is the InChIKey of (2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate?
The InChIKey is DWMGJJKWOYVTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6S/c1-2-3-4-5-6-8-13-18(22)14-9-7-10-17-21(24)27-28(25,26)20-16-12-11-15-19(20)23/h11-12,15-16,23H,2-10,13-14,17H2,1H3.
What are the key properties of (2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate?
(2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate has a molecular weight of 412.55 g/mol, XLogP of 4.89, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl)sulfonyl 7-oxopentadecanoate is sourced from PubChem (CID 174435767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).