2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid

C26H41NO5S — CID 57209311

IUPAC2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc(C(=O)O)c([N+](=O)[O-])c(C(=O)S)c1
InChIInChI=1S/C26H41NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25(28)29)24(27(31)32)23(20-21)26(30)33/h19-20H,2-18H2,1H3,(H,28,29)(H,30,33)
InChIKeyUSBQWDFOJIQQSU-UHFFFAOYSA-N
MW479.68 g/mol
LogP8.17
Rot. Bonds20

About 2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid

2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid (PubChem CID 57209311) has the molecular formula C26H41NO5S and a molecular weight of 479.68 g/mol. Its IUPAC name is 2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid.

Molecular Properties

Compound Name2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid
PubChem CID57209311
Molecular FormulaC26H41NO5S
Molecular Weight479.68 g/mol
Exact Mass479.27
IUPAC Name2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc(C(=O)O)c([N+](=O)[O-])c(C(=O)S)c1
InChIInChI=1S/C26H41NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25(28)29)24(27(31)32)23(20-21)26(30)33/h19-20H,2-18H2,1H3,(H,28,29)(H,30,33)
InChIKeyUSBQWDFOJIQQSU-UHFFFAOYSA-N
XLogP8.17
TPSA97.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.68
LogP ≤ 58.17
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-(dihexylamino)-2-oxoethoxy]-2-nitrobenzene-1,3-dicarboxylic acid
CID 23452868
2-fluoro-3,5-dipentylbenzoic acid
CID 130263525
2-hydroxy-3,5-dioctylbenzoic acid;zinc
CID 170425717
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
3,5-dihexylbenzoic acid
CID 141246135
2-iodyl-3,5-dioctadecylbenzoic acid
CID 23357330
3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
sodium 2-carboxy-5-octylphenolate
CID 101311118
sodium 2-carboxy-5-tetradecylphenolate
CID 101311329
3-butyl-2-nitrobenzoic acid
CID 68623625
sodium 2-carboxy-5-hexylphenolate
CID 101311048
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid?
The IUPAC name of 2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid (CID 57209311) is 2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid.
What is the SMILES notation for 2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid?
The canonical SMILES for 2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid is CCCCCCCCCCCCCCCCCCc1cc(C(=O)O)c([N+](=O)[O-])c(C(=O)S)c1.
What is the InChIKey of 2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid?
The InChIKey is USBQWDFOJIQQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25(28)29)24(27(31)32)23(20-21)26(30)33/h19-20H,2-18H2,1H3,(H,28,29)(H,30,33).
What are the key properties of 2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid?
2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid has a molecular weight of 479.68 g/mol, XLogP of 8.17, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-octadecyl-3-sulfanylcarbonylbenzoic acid is sourced from PubChem (CID 57209311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).