3-(1-nitrotetradecylsulfinyl)propanoic acid

C17H33NO5S — CID 52914716

IUPAC3-(1-nitrotetradecylsulfinyl)propanoic acid
SMILESCCCCCCCCCCCCCC([N+](=O)[O-])S(=O)CCC(=O)O
InChIInChI=1S/C17H33NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18(21)22)24(23)15-14-17(19)20/h16H,2-15H2,1H3,(H,19,20)
InChIKeyTWLGXSCQFVJBSA-UHFFFAOYSA-N
MW363.52 g/mol
LogP4.51
Rot. Bonds17

About 3-(1-nitrotetradecylsulfinyl)propanoic acid

3-(1-nitrotetradecylsulfinyl)propanoic acid (PubChem CID 52914716) has the molecular formula C17H33NO5S and a molecular weight of 363.52 g/mol. Its IUPAC name is 3-(1-nitrotetradecylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(1-nitrotetradecylsulfinyl)propanoic acid
PubChem CID52914716
Molecular FormulaC17H33NO5S
Molecular Weight363.52 g/mol
Exact Mass363.21
IUPAC Name3-(1-nitrotetradecylsulfinyl)propanoic acid
SMILESCCCCCCCCCCCCCC([N+](=O)[O-])S(=O)CCC(=O)O
InChIInChI=1S/C17H33NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18(21)22)24(23)15-14-17(19)20/h16H,2-15H2,1H3,(H,19,20)
InChIKeyTWLGXSCQFVJBSA-UHFFFAOYSA-N
XLogP4.51
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitro-3-(1-nitrotetradecylsulfinyl)propanoic acid
CID 52914714
12-nitroicosanoic acid
CID 89267062
nitric acid;octadecanoic acid
CID 87918075
10-hydroxy-9-nitroicosanoic acid
CID 89267171
2-octylpropanedioic acid;undecanedioic acid
CID 159177053
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
10-nitrooctadecan-9-one
CID 174715744
10-ethyl-9-nitrooctadecanoic acid
CID 155061176
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571

Frequently Asked Questions

What is the IUPAC name of 3-(1-nitrotetradecylsulfinyl)propanoic acid?
The IUPAC name of 3-(1-nitrotetradecylsulfinyl)propanoic acid (CID 52914716) is 3-(1-nitrotetradecylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(1-nitrotetradecylsulfinyl)propanoic acid?
The canonical SMILES for 3-(1-nitrotetradecylsulfinyl)propanoic acid is CCCCCCCCCCCCCC([N+](=O)[O-])S(=O)CCC(=O)O.
What is the InChIKey of 3-(1-nitrotetradecylsulfinyl)propanoic acid?
The InChIKey is TWLGXSCQFVJBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18(21)22)24(23)15-14-17(19)20/h16H,2-15H2,1H3,(H,19,20).
What are the key properties of 3-(1-nitrotetradecylsulfinyl)propanoic acid?
3-(1-nitrotetradecylsulfinyl)propanoic acid has a molecular weight of 363.52 g/mol, XLogP of 4.51, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-nitrotetradecylsulfinyl)propanoic acid is sourced from PubChem (CID 52914716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).