1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid

C14H20O6S — CID 175136277

IUPAC1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid
SMILESCCCCCCC(OC(=O)c1ccc(O)cc1)S(=O)(=O)O
InChIInChI=1S/C14H20O6S/c1-2-3-4-5-6-13(21(17,18)19)20-14(16)11-7-9-12(15)10-8-11/h7-10,13,15H,2-6H2,1H3,(H,17,18,19)
InChIKeyCWMUYQOQXLRGBV-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.73
Rot. Bonds8

About 1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid

1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid (PubChem CID 175136277) has the molecular formula C14H20O6S and a molecular weight of 316.37 g/mol. Its IUPAC name is 1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid.

Molecular Properties

Compound Name1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid
PubChem CID175136277
Molecular FormulaC14H20O6S
Molecular Weight316.37 g/mol
Exact Mass316.10
IUPAC Name1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid
SMILESCCCCCCC(OC(=O)c1ccc(O)cc1)S(=O)(=O)O
InChIInChI=1S/C14H20O6S/c1-2-3-4-5-6-13(21(17,18)19)20-14(16)11-7-9-12(15)10-8-11/h7-10,13,15H,2-6H2,1H3,(H,17,18,19)
InChIKeyCWMUYQOQXLRGBV-UHFFFAOYSA-N
XLogP2.73
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 69223470
1-decoxypropyl 4-hydroxybenzoate
CID 175044009
6-hexoxyhexan-2-yl 4-hydroxybenzoate
CID 160563411
[2-(4-hydroxybenzoyl)oxy-1-phenylhexadecan-5-yl] 4-hydroxybenzoate
CID 141363893
2-decyltetradecyl 4-hydroxybenzoate
CID 22356700
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
2-fluorooctyl 4-hydroxybenzoate
CID 14401550
hexadecane;4-hydroxybenzoic acid
CID 66671223
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride
CID 174412576
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid?
The IUPAC name of 1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid (CID 175136277) is 1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid.
What is the SMILES notation for 1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid?
The canonical SMILES for 1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid is CCCCCCC(OC(=O)c1ccc(O)cc1)S(=O)(=O)O.
What is the InChIKey of 1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid?
The InChIKey is CWMUYQOQXLRGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6S/c1-2-3-4-5-6-13(21(17,18)19)20-14(16)11-7-9-12(15)10-8-11/h7-10,13,15H,2-6H2,1H3,(H,17,18,19).
What are the key properties of 1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid?
1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid has a molecular weight of 316.37 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybenzoyl)oxyheptane-1-sulfonic acid is sourced from PubChem (CID 175136277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).