4-heptadec-5-en-6-yloxybenzenesulfonic acid

C23H38O4S — CID 175196983

IUPAC4-heptadec-5-en-6-yloxybenzenesulfonic acid
SMILESCCCCC=C(CCCCCCCCCCC)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H38O4S/c1-3-5-7-8-9-10-11-12-14-16-21(15-13-6-4-2)27-22-17-19-23(20-18-22)28(24,25)26/h15,17-20H,3-14,16H2,1-2H3,(H,24,25,26)
InChIKeySRLIIGVEKROFKU-UHFFFAOYSA-N
MW410.62 g/mol
LogP7.31
Rot. Bonds16

About 4-heptadec-5-en-6-yloxybenzenesulfonic acid

4-heptadec-5-en-6-yloxybenzenesulfonic acid (PubChem CID 175196983) has the molecular formula C23H38O4S and a molecular weight of 410.62 g/mol. Its IUPAC name is 4-heptadec-5-en-6-yloxybenzenesulfonic acid.

Molecular Properties

Compound Name4-heptadec-5-en-6-yloxybenzenesulfonic acid
PubChem CID175196983
Molecular FormulaC23H38O4S
Molecular Weight410.62 g/mol
Exact Mass410.25
IUPAC Name4-heptadec-5-en-6-yloxybenzenesulfonic acid
SMILESCCCCC=C(CCCCCCCCCCC)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H38O4S/c1-3-5-7-8-9-10-11-12-14-16-21(15-13-6-4-2)27-22-17-19-23(20-18-22)28(24,25)26/h15,17-20H,3-14,16H2,1-2H3,(H,24,25,26)
InChIKeySRLIIGVEKROFKU-UHFFFAOYSA-N
XLogP7.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
4-hexanoyloxybenzenesulfonic acid
CID 12010409
4-triacont-4-enoyloxybenzenesulfonic acid
CID 56612759
4-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036
4-pentacos-4-enoyloxybenzenesulfonic acid
CID 56613888
4-tetradec-2-enoyloxybenzenesulfonic acid
CID 56632393
4-heptadec-2-enoyloxybenzenesulfonic acid
CID 56610861
[(Z)-dec-5-en-5-yl]oxybenzene
CID 135061191
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid
CID 21129187

Frequently Asked Questions

What is the IUPAC name of 4-heptadec-5-en-6-yloxybenzenesulfonic acid?
The IUPAC name of 4-heptadec-5-en-6-yloxybenzenesulfonic acid (CID 175196983) is 4-heptadec-5-en-6-yloxybenzenesulfonic acid.
What is the SMILES notation for 4-heptadec-5-en-6-yloxybenzenesulfonic acid?
The canonical SMILES for 4-heptadec-5-en-6-yloxybenzenesulfonic acid is CCCCC=C(CCCCCCCCCCC)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-heptadec-5-en-6-yloxybenzenesulfonic acid?
The InChIKey is SRLIIGVEKROFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4S/c1-3-5-7-8-9-10-11-12-14-16-21(15-13-6-4-2)27-22-17-19-23(20-18-22)28(24,25)26/h15,17-20H,3-14,16H2,1-2H3,(H,24,25,26).
What are the key properties of 4-heptadec-5-en-6-yloxybenzenesulfonic acid?
4-heptadec-5-en-6-yloxybenzenesulfonic acid has a molecular weight of 410.62 g/mol, XLogP of 7.31, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptadec-5-en-6-yloxybenzenesulfonic acid is sourced from PubChem (CID 175196983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).