3-butyl-2-chloro-6-nitrobenzenesulfonic acid

C10H12ClNO5S — CID 141023466

IUPAC3-butyl-2-chloro-6-nitrobenzenesulfonic acid
SMILESCCCCc1ccc([N+](=O)[O-])c(S(=O)(=O)O)c1Cl
InChIInChI=1S/C10H12ClNO5S/c1-2-3-4-7-5-6-8(12(13)14)10(9(7)11)18(15,16)17/h5-6H,2-4H2,1H3,(H,15,16,17)
InChIKeyNZAURQNKUBNCMV-UHFFFAOYSA-N
MW293.73 g/mol
LogP2.84
Rot. Bonds5

About 3-butyl-2-chloro-6-nitrobenzenesulfonic acid

3-butyl-2-chloro-6-nitrobenzenesulfonic acid (PubChem CID 141023466) has the molecular formula C10H12ClNO5S and a molecular weight of 293.73 g/mol. Its IUPAC name is 3-butyl-2-chloro-6-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name3-butyl-2-chloro-6-nitrobenzenesulfonic acid
PubChem CID141023466
Molecular FormulaC10H12ClNO5S
Molecular Weight293.73 g/mol
Exact Mass293.01
IUPAC Name3-butyl-2-chloro-6-nitrobenzenesulfonic acid
SMILESCCCCc1ccc([N+](=O)[O-])c(S(=O)(=O)O)c1Cl
InChIInChI=1S/C10H12ClNO5S/c1-2-3-4-7-5-6-8(12(13)14)10(9(7)11)18(15,16)17/h5-6H,2-4H2,1H3,(H,15,16,17)
InChIKeyNZAURQNKUBNCMV-UHFFFAOYSA-N
XLogP2.84
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-4-hexyl-2-nitrobenzenesulfonic acid
CID 21388737
7-butyl-2-chloro-4-nitro-1,3-benzoxazole
CID 18966866
2,4-dibutyl-1-nitrobenzene
CID 11207075
4-butyl-2-chloro-5-nitrophenol
CID 174519541
2-butyl-3,6-dinitrophenol
CID 101292289
3-nitro-4-pentylbenzoic acid
CID 70306199
2-methyl-6-nitrobenzenesulfonic acid;hydrochloride
CID 88828256
2,6-di(nonyl)naphthalene-1,5-disulfonic acid
CID 57358299
3-nitro-4-pentylbenzoyl chloride
CID 21484502
N-(4-butyl-3-nitrophenyl)acetamide
CID 71393805
4-butyl-3-methylbenzenesulfonic acid
CID 21407834
4-chloro-2,6-dinitrobenzenesulfonic acid
CID 3510155

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-chloro-6-nitrobenzenesulfonic acid?
The IUPAC name of 3-butyl-2-chloro-6-nitrobenzenesulfonic acid (CID 141023466) is 3-butyl-2-chloro-6-nitrobenzenesulfonic acid.
What is the SMILES notation for 3-butyl-2-chloro-6-nitrobenzenesulfonic acid?
The canonical SMILES for 3-butyl-2-chloro-6-nitrobenzenesulfonic acid is CCCCc1ccc([N+](=O)[O-])c(S(=O)(=O)O)c1Cl.
What is the InChIKey of 3-butyl-2-chloro-6-nitrobenzenesulfonic acid?
The InChIKey is NZAURQNKUBNCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO5S/c1-2-3-4-7-5-6-8(12(13)14)10(9(7)11)18(15,16)17/h5-6H,2-4H2,1H3,(H,15,16,17).
What are the key properties of 3-butyl-2-chloro-6-nitrobenzenesulfonic acid?
3-butyl-2-chloro-6-nitrobenzenesulfonic acid has a molecular weight of 293.73 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-chloro-6-nitrobenzenesulfonic acid is sourced from PubChem (CID 141023466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).