2-methylicosane-1-sulfinate

C21H43O2S- — CID 130296320

IUPAC2-methylicosane-1-sulfinate
SMILESCCCCCCCCCCCCCCCCCCC(C)CS(=O)[O-]
InChIInChI=1S/C21H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-24(22)23/h21H,3-20H2,1-2H3,(H,22,23)/p-1
InChIKeyXTELALYKIMOOTR-UHFFFAOYSA-M
MW359.64 g/mol
LogP7.15
Rot. Bonds19

About 2-methylicosane-1-sulfinate

2-methylicosane-1-sulfinate (PubChem CID 130296320) has the molecular formula C21H43O2S- and a molecular weight of 359.64 g/mol. Its IUPAC name is 2-methylicosane-1-sulfinate.

Molecular Properties

Compound Name2-methylicosane-1-sulfinate
PubChem CID130296320
Molecular FormulaC21H43O2S-
Molecular Weight359.64 g/mol
Exact Mass359.30
IUPAC Name2-methylicosane-1-sulfinate
SMILESCCCCCCCCCCCCCCCCCCC(C)CS(=O)[O-]
InChIInChI=1S/C21H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-24(22)23/h21H,3-20H2,1-2H3,(H,22,23)/p-1
InChIKeyXTELALYKIMOOTR-UHFFFAOYSA-M
XLogP7.15
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.64
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-methylhexane-1-sulfinate
CID 57056486
6-methyloctacosane
CID 22223942
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
(6S)-6-methylnonadecane
CID 170848379

Frequently Asked Questions

What is the IUPAC name of 2-methylicosane-1-sulfinate?
The IUPAC name of 2-methylicosane-1-sulfinate (CID 130296320) is 2-methylicosane-1-sulfinate.
What is the SMILES notation for 2-methylicosane-1-sulfinate?
The canonical SMILES for 2-methylicosane-1-sulfinate is CCCCCCCCCCCCCCCCCCC(C)CS(=O)[O-].
What is the InChIKey of 2-methylicosane-1-sulfinate?
The InChIKey is XTELALYKIMOOTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)20-24(22)23/h21H,3-20H2,1-2H3,(H,22,23)/p-1.
What are the key properties of 2-methylicosane-1-sulfinate?
2-methylicosane-1-sulfinate has a molecular weight of 359.64 g/mol, XLogP of 7.15, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylicosane-1-sulfinate is sourced from PubChem (CID 130296320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).