3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid

C22H6O6S — CID 59101964

IUPAC3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid
SMILESC#CC#CC#CC#CC#CC#CC#COC(=O)c1cc(C(=O)O)cc(S(=O)O)c1
InChIInChI=1S/C22H6O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-28-22(25)19-15-18(21(23)24)16-20(17-19)29(26)27/h1,15-17H,(H,23,24)(H,26,27)
InChIKeyYDFVHTJOIBNBET-UHFFFAOYSA-N
MW398.35 g/mol
LogP0.73
Rot. Bonds3

About 3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid

3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid (PubChem CID 59101964) has the molecular formula C22H6O6S and a molecular weight of 398.35 g/mol. Its IUPAC name is 3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid
PubChem CID59101964
Molecular FormulaC22H6O6S
Molecular Weight398.35 g/mol
Exact Mass397.99
IUPAC Name3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid
SMILESC#CC#CC#CC#CC#CC#CC#COC(=O)c1cc(C(=O)O)cc(S(=O)O)c1
InChIInChI=1S/C22H6O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-28-22(25)19-15-18(21(23)24)16-20(17-19)29(26)27/h1,15-17H,(H,23,24)(H,26,27)
InChIKeyYDFVHTJOIBNBET-UHFFFAOYSA-N
XLogP0.73
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 18521193
deca-1,3,5,7,9-pentaynyl 4-(2-methylphenyl)benzoate
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5-carbonoperoxoylbenzene-1,3-dicarboxylic acid
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tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
methyl 3,4,5-tris(docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy)benzoate
CID 118490166
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142
benzene-1,3,5-tricarboxylic acid;europium;lanthanum
CID 174874160

Frequently Asked Questions

What is the IUPAC name of 3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid?
The IUPAC name of 3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid (CID 59101964) is 3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid.
What is the SMILES notation for 3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid?
The canonical SMILES for 3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid is C#CC#CC#CC#CC#CC#CC#COC(=O)c1cc(C(=O)O)cc(S(=O)O)c1.
What is the InChIKey of 3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid?
The InChIKey is YDFVHTJOIBNBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H6O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-28-22(25)19-15-18(21(23)24)16-20(17-19)29(26)27/h1,15-17H,(H,23,24)(H,26,27).
What are the key properties of 3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid?
3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid has a molecular weight of 398.35 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfino-5-tetradeca-1,3,5,7,9,11,13-heptaynoxycarbonylbenzoic acid is sourced from PubChem (CID 59101964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).