(4-aminophenyl) hexane-1-sulfonate

C12H19NO3S — CID 54099013

IUPAC(4-aminophenyl) hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)Oc1ccc(N)cc1
InChIInChI=1S/C12H19NO3S/c1-2-3-4-5-10-17(14,15)16-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3
InChIKeyMZFMDPOLFKGECN-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.56
Rot. Bonds7

About (4-aminophenyl) hexane-1-sulfonate

(4-aminophenyl) hexane-1-sulfonate (PubChem CID 54099013) has the molecular formula C12H19NO3S and a molecular weight of 257.36 g/mol. Its IUPAC name is (4-aminophenyl) hexane-1-sulfonate.

Molecular Properties

Compound Name(4-aminophenyl) hexane-1-sulfonate
PubChem CID54099013
Molecular FormulaC12H19NO3S
Molecular Weight257.36 g/mol
Exact Mass257.11
IUPAC Name(4-aminophenyl) hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)Oc1ccc(N)cc1
InChIInChI=1S/C12H19NO3S/c1-2-3-4-5-10-17(14,15)16-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3
InChIKeyMZFMDPOLFKGECN-UHFFFAOYSA-N
XLogP2.56
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) hexane-1-sulfonate?
The IUPAC name of (4-aminophenyl) hexane-1-sulfonate (CID 54099013) is (4-aminophenyl) hexane-1-sulfonate.
What is the SMILES notation for (4-aminophenyl) hexane-1-sulfonate?
The canonical SMILES for (4-aminophenyl) hexane-1-sulfonate is CCCCCCS(=O)(=O)Oc1ccc(N)cc1.
What is the InChIKey of (4-aminophenyl) hexane-1-sulfonate?
The InChIKey is MZFMDPOLFKGECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-3-4-5-10-17(14,15)16-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3.
What are the key properties of (4-aminophenyl) hexane-1-sulfonate?
(4-aminophenyl) hexane-1-sulfonate has a molecular weight of 257.36 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) hexane-1-sulfonate is sourced from PubChem (CID 54099013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).