pentadecane-1-sulfinic acid

C15H32O2S — CID 20739365

IUPACpentadecane-1-sulfinic acid
SMILESCCCCCCCCCCCCCCCS(=O)O
InChIInChI=1S/C15H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16)17/h2-15H2,1H3,(H,16,17)
InChIKeyVLMMUHXPYVPIEZ-UHFFFAOYSA-N
MW276.49 g/mol
LogP5.30
Rot. Bonds14

About pentadecane-1-sulfinic acid

pentadecane-1-sulfinic acid (PubChem CID 20739365) has the molecular formula C15H32O2S and a molecular weight of 276.49 g/mol. Its IUPAC name is pentadecane-1-sulfinic acid.

Molecular Properties

Compound Namepentadecane-1-sulfinic acid
PubChem CID20739365
Molecular FormulaC15H32O2S
Molecular Weight276.49 g/mol
Exact Mass276.21
IUPAC Namepentadecane-1-sulfinic acid
SMILESCCCCCCCCCCCCCCCS(=O)O
InChIInChI=1S/C15H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16)17/h2-15H2,1H3,(H,16,17)
InChIKeyVLMMUHXPYVPIEZ-UHFFFAOYSA-N
XLogP5.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sodium;hexane-1-sulfinic acid;hydride
CID 173414906
(Z)-octadec-9-ene-1-sulfinic acid
CID 162512733
1-heptadecylsulfinylheptadecane
CID 54059826
1-methylsulfinylpentadecane
CID 15553502
1-methylsulfinylicosane
CID 53482744
tetradecylsulfinylmethanol
CID 88782233
4-methyloctane-1-sulfinic acid
CID 174406360
8-chlorooctane-1-sulfinic acid
CID 91187177
1-ethylsulfinyloctane
CID 54141160
1-ethylsulfinylhexane
CID 18965294
3-aminoheptane-1-sulfinic acid
CID 143275379
silver dodecane-1-sulfinate
CID 86740193

Frequently Asked Questions

What is the IUPAC name of pentadecane-1-sulfinic acid?
The IUPAC name of pentadecane-1-sulfinic acid (CID 20739365) is pentadecane-1-sulfinic acid.
What is the SMILES notation for pentadecane-1-sulfinic acid?
The canonical SMILES for pentadecane-1-sulfinic acid is CCCCCCCCCCCCCCCS(=O)O.
What is the InChIKey of pentadecane-1-sulfinic acid?
The InChIKey is VLMMUHXPYVPIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(16)17/h2-15H2,1H3,(H,16,17).
What are the key properties of pentadecane-1-sulfinic acid?
pentadecane-1-sulfinic acid has a molecular weight of 276.49 g/mol, XLogP of 5.30, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecane-1-sulfinic acid is sourced from PubChem (CID 20739365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).