azane;2,2-dimethylpentane-3-sulfonic acid

C7H19NO3S — CID 175150693

IUPACazane;2,2-dimethylpentane-3-sulfonic acid
SMILESCCC(C(C)(C)C)S(=O)(=O)O.N
InChIInChI=1S/C7H16O3S.H3N/c1-5-6(7(2,3)4)11(8,9)10;/h6H,5H2,1-4H3,(H,8,9,10);1H3
InChIKeyJQQGMGPRDMAEAK-UHFFFAOYSA-N
MW197.30 g/mol
LogP1.86
Rot. Bonds2

About azane;2,2-dimethylpentane-3-sulfonic acid

azane;2,2-dimethylpentane-3-sulfonic acid (PubChem CID 175150693) has the molecular formula C7H19NO3S and a molecular weight of 197.30 g/mol. Its IUPAC name is azane;2,2-dimethylpentane-3-sulfonic acid.

Molecular Properties

Compound Nameazane;2,2-dimethylpentane-3-sulfonic acid
PubChem CID175150693
Molecular FormulaC7H19NO3S
Molecular Weight197.30 g/mol
Exact Mass197.11
IUPAC Nameazane;2,2-dimethylpentane-3-sulfonic acid
SMILESCCC(C(C)(C)C)S(=O)(=O)O.N
InChIInChI=1S/C7H16O3S.H3N/c1-5-6(7(2,3)4)11(8,9)10;/h6H,5H2,1-4H3,(H,8,9,10);1H3
InChIKeyJQQGMGPRDMAEAK-UHFFFAOYSA-N
XLogP1.86
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 51.86
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

2,2-dimethylpentane-3-sulfonamide
CID 87086978
4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid
CID 118052252
4,4-diacetamido-2-methylheptane-2,5-disulfonic acid
CID 57010025
5-[di(propan-2-yl)sulfamoyl]-4,4-difluoro-5-methylheptane-3-sulfonic acid
CID 89153487
(2R)-butane-2-sulfonic acid
CID 46398806
4-amino-5,5-dimethyl-4-prop-2-enoyloxyhexane-3-sulfonic acid
CID 87506026
5,5-dipropyloctane-4-sulfonic acid
CID 175559020
3-hydroxybutane-1,2,3-trisulfonic acid
CID 91596496
5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid
CID 89153481
6-amino-2,2-dimethylheptane-3-sulfonic acid;bis(2,2,2-trifluoroacetic acid)
CID 87415779
3-ethylsulfonyl-2,2,5,5-tetramethylhexane
CID 89252168
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291

Frequently Asked Questions

What is the IUPAC name of azane;2,2-dimethylpentane-3-sulfonic acid?
The IUPAC name of azane;2,2-dimethylpentane-3-sulfonic acid (CID 175150693) is azane;2,2-dimethylpentane-3-sulfonic acid.
What is the SMILES notation for azane;2,2-dimethylpentane-3-sulfonic acid?
The canonical SMILES for azane;2,2-dimethylpentane-3-sulfonic acid is CCC(C(C)(C)C)S(=O)(=O)O.N.
What is the InChIKey of azane;2,2-dimethylpentane-3-sulfonic acid?
The InChIKey is JQQGMGPRDMAEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S.H3N/c1-5-6(7(2,3)4)11(8,9)10;/h6H,5H2,1-4H3,(H,8,9,10);1H3.
What are the key properties of azane;2,2-dimethylpentane-3-sulfonic acid?
azane;2,2-dimethylpentane-3-sulfonic acid has a molecular weight of 197.30 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,2-dimethylpentane-3-sulfonic acid is sourced from PubChem (CID 175150693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).