azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid

C17H31NO3S — CID 174758788

IUPACazane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid
SMILESCCCCc1cc(S(=O)(=O)O)ccc1C(CC)(CC)CC.N
InChIInChI=1S/C17H28O3S.H3N/c1-5-9-10-14-13-15(21(18,19)20)11-12-16(14)17(6-2,7-3)8-4;/h11-13H,5-10H2,1-4H3,(H,18,19,20);1H3
InChIKeyHEPIGRZGSBCQID-UHFFFAOYSA-N
MW329.51 g/mol
LogP4.91
Rot. Bonds8

About azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid

azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid (PubChem CID 174758788) has the molecular formula C17H31NO3S and a molecular weight of 329.51 g/mol. Its IUPAC name is azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Nameazane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid
PubChem CID174758788
Molecular FormulaC17H31NO3S
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Nameazane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid
SMILESCCCCc1cc(S(=O)(=O)O)ccc1C(CC)(CC)CC.N
InChIInChI=1S/C17H28O3S.H3N/c1-5-9-10-14-13-15(21(18,19)20)11-12-16(14)17(6-2,7-3)8-4;/h11-13H,5-10H2,1-4H3,(H,18,19,20);1H3
InChIKeyHEPIGRZGSBCQID-UHFFFAOYSA-N
XLogP4.91
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-3-dodecylbenzenesulfonic acid
CID 168865049
3-propyl-4-(4-propylheptan-4-yl)benzenesulfonic acid
CID 174858803
4-tert-butyl-3-propylbenzenesulfonic acid
CID 141172915
4-butyl-3-methylbenzenesulfonic acid
CID 21407834
sodium 5-sulfo-2-tridecylphenolate
CID 101301489
3-fluoro-4-octylbenzenesulfonic acid
CID 87359696
6,7-di(tridecyl)naphthalene-2-sulfonic acid
CID 101319669
3-hexadecyl-4-(3-methylbut-2-en-2-yl)benzenesulfonic acid
CID 178075808
lithium;hydride;3-(2-methylpropyl)-4-pentadecylbenzenesulfonic acid
CID 173455208
azane;4-butyl-9,10-dimethoxyanthracene-2-sulfonic acid
CID 174406688
3,4-di(nonyl)naphthalene-1,6-disulfonic acid
CID 174830226
2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid
CID 69117543

Frequently Asked Questions

What is the IUPAC name of azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid?
The IUPAC name of azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid (CID 174758788) is azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid.
What is the SMILES notation for azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid?
The canonical SMILES for azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid is CCCCc1cc(S(=O)(=O)O)ccc1C(CC)(CC)CC.N.
What is the InChIKey of azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid?
The InChIKey is HEPIGRZGSBCQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S.H3N/c1-5-9-10-14-13-15(21(18,19)20)11-12-16(14)17(6-2,7-3)8-4;/h11-13H,5-10H2,1-4H3,(H,18,19,20);1H3.
What are the key properties of azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid?
azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid has a molecular weight of 329.51 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-butyl-4-(3-ethylpentan-3-yl)benzenesulfonic acid is sourced from PubChem (CID 174758788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).