3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid

C32H54O7S — CID 101304776

IUPAC3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C32H54O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-38-31(33)29-24-20-21-25-30(29)32(34)39-27-23-28-40(35,36)37/h20-21,24-25H,2-19,22-23,26-28H2,1H3,(H,35,36,37)
InChIKeyVRVBYOPUDKIOKA-UHFFFAOYSA-N
MW582.84 g/mol
LogP8.71
Rot. Bonds26

About 3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid

3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid (PubChem CID 101304776) has the molecular formula C32H54O7S and a molecular weight of 582.84 g/mol. Its IUPAC name is 3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid
PubChem CID101304776
Molecular FormulaC32H54O7S
Molecular Weight582.84 g/mol
Exact Mass582.36
IUPAC Name3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C32H54O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-38-31(33)29-24-20-21-25-30(29)32(34)39-27-23-28-40(35,36)37/h20-21,24-25H,2-19,22-23,26-28H2,1H3,(H,35,36,37)
InChIKeyVRVBYOPUDKIOKA-UHFFFAOYSA-N
XLogP8.71
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.84
LogP ≤ 58.71
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_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
CID 101304834
4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonic acid
CID 101304882
2-(2-octoxycarbonylbenzoyl)oxyethanesulfonic acid
CID 101304628
dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of 3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid (CID 101304776) is 3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid is CCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is VRVBYOPUDKIOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-38-31(33)29-24-20-21-25-30(29)32(34)39-27-23-28-40(35,36)37/h20-21,24-25H,2-19,22-23,26-28H2,1H3,(H,35,36,37).
What are the key properties of 3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid?
3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 582.84 g/mol, XLogP of 8.71, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-henicosoxycarbonylbenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 101304776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).