1-hydroperoxyheptadecane-9-sulfinic acid

C17H36O4S — CID 129212318

IUPAC1-hydroperoxyheptadecane-9-sulfinic acid
SMILESCCCCCCCCC(CCCCCCCCOO)S(=O)O
InChIInChI=1S/C17H36O4S/c1-2-3-4-5-8-11-14-17(22(19)20)15-12-9-6-7-10-13-16-21-18/h17-18H,2-16H2,1H3,(H,19,20)
InChIKeyUEXHIFZCMNIVFE-UHFFFAOYSA-N
MW336.54 g/mol
LogP5.55
Rot. Bonds17

About 1-hydroperoxyheptadecane-9-sulfinic acid

1-hydroperoxyheptadecane-9-sulfinic acid (PubChem CID 129212318) has the molecular formula C17H36O4S and a molecular weight of 336.54 g/mol. Its IUPAC name is 1-hydroperoxyheptadecane-9-sulfinic acid.

Molecular Properties

Compound Name1-hydroperoxyheptadecane-9-sulfinic acid
PubChem CID129212318
Molecular FormulaC17H36O4S
Molecular Weight336.54 g/mol
Exact Mass336.23
IUPAC Name1-hydroperoxyheptadecane-9-sulfinic acid
SMILESCCCCCCCCC(CCCCCCCCOO)S(=O)O
InChIInChI=1S/C17H36O4S/c1-2-3-4-5-8-11-14-17(22(19)20)15-12-9-6-7-10-13-16-21-18/h17-18H,2-16H2,1H3,(H,19,20)
InChIKeyUEXHIFZCMNIVFE-UHFFFAOYSA-N
XLogP5.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

decane-4-sulfinic acid
CID 57421684
tridecane-6,8-disulfinic acid
CID 57035995
1-hydroperoxyheptadecane
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carbonic acid;1-hydroperoxydocosane
CID 175324088
1-hydroperoxyheptadecane-8-sulfonic acid
CID 126707849
bis(1-hydroperoxytetradecane) dicarbonate
CID 18381164
N,N-dimethylmethanamine;1-hydroperoxydodecane
CID 174656380
1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid
CID 175445721
magnesium;hydride;1-hydroperoxypentane
CID 175424420
methyl tridecane-6-sulfinate
CID 134426825
butanedioic acid;1-hydroperoxyoctadecane
CID 154975384

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxyheptadecane-9-sulfinic acid?
The IUPAC name of 1-hydroperoxyheptadecane-9-sulfinic acid (CID 129212318) is 1-hydroperoxyheptadecane-9-sulfinic acid.
What is the SMILES notation for 1-hydroperoxyheptadecane-9-sulfinic acid?
The canonical SMILES for 1-hydroperoxyheptadecane-9-sulfinic acid is CCCCCCCCC(CCCCCCCCOO)S(=O)O.
What is the InChIKey of 1-hydroperoxyheptadecane-9-sulfinic acid?
The InChIKey is UEXHIFZCMNIVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O4S/c1-2-3-4-5-8-11-14-17(22(19)20)15-12-9-6-7-10-13-16-21-18/h17-18H,2-16H2,1H3,(H,19,20).
What are the key properties of 1-hydroperoxyheptadecane-9-sulfinic acid?
1-hydroperoxyheptadecane-9-sulfinic acid has a molecular weight of 336.54 g/mol, XLogP of 5.55, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxyheptadecane-9-sulfinic acid is sourced from PubChem (CID 129212318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).