3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid

C17H32N2O7S — CID 52914714

IUPAC3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid
SMILESCCCCCCCCCCCCCC([N+](=O)[O-])S(=O)C(CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C17H32N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18(22)23)27(26)16(19(24)25)14-17(20)21/h15-16H,2-14H2,1H3,(H,20,21)
InChIKeyVEKAQLMYAXBDPZ-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.12
Rot. Bonds18

About 3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid

3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid (PubChem CID 52914714) has the molecular formula C17H32N2O7S and a molecular weight of 408.52 g/mol. Its IUPAC name is 3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid
PubChem CID52914714
Molecular FormulaC17H32N2O7S
Molecular Weight408.52 g/mol
Exact Mass408.19
IUPAC Name3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid
SMILESCCCCCCCCCCCCCC([N+](=O)[O-])S(=O)C(CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C17H32N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18(22)23)27(26)16(19(24)25)14-17(20)21/h15-16H,2-14H2,1H3,(H,20,21)
InChIKeyVEKAQLMYAXBDPZ-UHFFFAOYSA-N
XLogP4.12
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1-nitrotetradecylsulfinyl)propanoic acid
CID 52914716
3-sulfanylhenicosanoic acid
CID 57128835
3-tetradecyloctadecanoic acid
CID 18954670
3-heptylpentanedioic acid
CID 14574131
12-nitroicosanoic acid
CID 89267062
3-methylnonadecanoic acid
CID 13392624
(3S)-3-methylhexadecanoic acid
CID 54227409
3-aminononanoic acid
CID 2832746
3-hydroxyoctadecanoic acid
CID 158545826
2-nitroheptanoic acid
CID 22237024
3-hydroxytetracosanoic acid
CID 5312781
(2R)-2-dodecylbutanedioic acid
CID 98461760

Frequently Asked Questions

What is the IUPAC name of 3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid?
The IUPAC name of 3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid (CID 52914714) is 3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid.
What is the SMILES notation for 3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid?
The canonical SMILES for 3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid is CCCCCCCCCCCCCC([N+](=O)[O-])S(=O)C(CC(=O)O)[N+](=O)[O-].
What is the InChIKey of 3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid?
The InChIKey is VEKAQLMYAXBDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18(22)23)27(26)16(19(24)25)14-17(20)21/h15-16H,2-14H2,1H3,(H,20,21).
What are the key properties of 3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid?
3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid has a molecular weight of 408.52 g/mol, XLogP of 4.12, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid is sourced from PubChem (CID 52914714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).