1,6-diaminohexyl benzenesulfonate

C12H20N2O3S — CID 174863758

IUPAC1,6-diaminohexyl benzenesulfonate
SMILESNCCCCCC(N)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H20N2O3S/c13-10-6-2-5-9-12(14)17-18(15,16)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10,13-14H2
InChIKeyFBRIRQXSEOEEDO-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.20
Rot. Bonds8

About 1,6-diaminohexyl benzenesulfonate

1,6-diaminohexyl benzenesulfonate (PubChem CID 174863758) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1,6-diaminohexyl benzenesulfonate.

Molecular Properties

Compound Name1,6-diaminohexyl benzenesulfonate
PubChem CID174863758
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1,6-diaminohexyl benzenesulfonate
SMILESNCCCCCC(N)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H20N2O3S/c13-10-6-2-5-9-12(14)17-18(15,16)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10,13-14H2
InChIKeyFBRIRQXSEOEEDO-UHFFFAOYSA-N
XLogP1.20
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
(E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine
CID 10400852
nonadecan-2-yl benzenesulfonate
CID 140728103
CID 57376593
CID 57376593
CID 158715542
CID 158715542
decan-5-yl benzenesulfonate
CID 174435902
(2S)-2,6-diamino-N-(benzenesulfonyl)hexanamide
CID 67920805
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
2,6-diamino-N-(benzenesulfonylmethyl)hexanamide
CID 18957410
9-amino-1-phenylmethoxynonane-1-sulfonamide
CID 90758630
heptan-3-yl benzenesulfonate
CID 89440387
5-[2-(benzenesulfonyl)phenoxy]hexan-1-amine
CID 57046535

Frequently Asked Questions

What is the IUPAC name of 1,6-diaminohexyl benzenesulfonate?
The IUPAC name of 1,6-diaminohexyl benzenesulfonate (CID 174863758) is 1,6-diaminohexyl benzenesulfonate.
What is the SMILES notation for 1,6-diaminohexyl benzenesulfonate?
The canonical SMILES for 1,6-diaminohexyl benzenesulfonate is NCCCCCC(N)OS(=O)(=O)c1ccccc1.
What is the InChIKey of 1,6-diaminohexyl benzenesulfonate?
The InChIKey is FBRIRQXSEOEEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c13-10-6-2-5-9-12(14)17-18(15,16)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10,13-14H2.
What are the key properties of 1,6-diaminohexyl benzenesulfonate?
1,6-diaminohexyl benzenesulfonate has a molecular weight of 272.37 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diaminohexyl benzenesulfonate is sourced from PubChem (CID 174863758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).