5-chloro-4-hexyl-2-nitrobenzenesulfonic acid

C12H16ClNO5S — CID 21388737

IUPAC5-chloro-4-hexyl-2-nitrobenzenesulfonic acid
SMILESCCCCCCc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-2-3-4-5-6-9-7-11(14(15)16)12(8-10(9)13)20(17,18)19/h7-8H,2-6H2,1H3,(H,17,18,19)
InChIKeyQRLHTLSIVCTWIN-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.62
Rot. Bonds7

About 5-chloro-4-hexyl-2-nitrobenzenesulfonic acid

5-chloro-4-hexyl-2-nitrobenzenesulfonic acid (PubChem CID 21388737) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 5-chloro-4-hexyl-2-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-4-hexyl-2-nitrobenzenesulfonic acid
PubChem CID21388737
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name5-chloro-4-hexyl-2-nitrobenzenesulfonic acid
SMILESCCCCCCc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-2-3-4-5-6-9-7-11(14(15)16)12(8-10(9)13)20(17,18)19/h7-8H,2-6H2,1H3,(H,17,18,19)
InChIKeyQRLHTLSIVCTWIN-UHFFFAOYSA-N
XLogP3.62
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.62
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid
CID 88709732
4-dodecyl-3,5-dinitrobenzenesulfonic acid
CID 58734835
3-butyl-2-chloro-6-nitrobenzenesulfonic acid
CID 141023466
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
2,5-dipropyl-4-undecylbenzenesulfonic acid
CID 102390588
4-butyl-2-chloro-5-nitrophenol
CID 174519541
5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid
CID 141115359
sodium 4-sulfo-3-tridecylphenolate
CID 101301492
potassium 3-sulfo-4-tetradecylphenolate
CID 101301518
2-docosylbenzenesulfonic acid
CID 14818387
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-hexyl-2-nitrobenzenesulfonic acid?
The IUPAC name of 5-chloro-4-hexyl-2-nitrobenzenesulfonic acid (CID 21388737) is 5-chloro-4-hexyl-2-nitrobenzenesulfonic acid.
What is the SMILES notation for 5-chloro-4-hexyl-2-nitrobenzenesulfonic acid?
The canonical SMILES for 5-chloro-4-hexyl-2-nitrobenzenesulfonic acid is CCCCCCc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-4-hexyl-2-nitrobenzenesulfonic acid?
The InChIKey is QRLHTLSIVCTWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-2-3-4-5-6-9-7-11(14(15)16)12(8-10(9)13)20(17,18)19/h7-8H,2-6H2,1H3,(H,17,18,19).
What are the key properties of 5-chloro-4-hexyl-2-nitrobenzenesulfonic acid?
5-chloro-4-hexyl-2-nitrobenzenesulfonic acid has a molecular weight of 321.78 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-hexyl-2-nitrobenzenesulfonic acid is sourced from PubChem (CID 21388737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).