pentan-3-yl(propan-2-yl)sulfamic acid

C8H19NO3S — CID 156663474

IUPACpentan-3-yl(propan-2-yl)sulfamic acid
SMILESCCC(CC)N(C(C)C)S(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-5-8(6-2)9(7(3)4)13(10,11)12/h7-8H,5-6H2,1-4H3,(H,10,11,12)
InChIKeyYFAZMHLPKXCZKG-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.69
Rot. Bonds5

About pentan-3-yl(propan-2-yl)sulfamic acid

pentan-3-yl(propan-2-yl)sulfamic acid (PubChem CID 156663474) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is pentan-3-yl(propan-2-yl)sulfamic acid.

Molecular Properties

Compound Namepentan-3-yl(propan-2-yl)sulfamic acid
PubChem CID156663474
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Namepentan-3-yl(propan-2-yl)sulfamic acid
SMILESCCC(CC)N(C(C)C)S(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-5-8(6-2)9(7(3)4)13(10,11)12/h7-8H,5-6H2,1-4H3,(H,10,11,12)
InChIKeyYFAZMHLPKXCZKG-UHFFFAOYSA-N
XLogP1.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

di(butan-2-yl)sulfamic acid
CID 156663387
1-chloroethyl(1-chloropropyl)sulfamic acid
CID 57052891
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
bis(1,3-dihydroxypropan-2-yl)sulfamic acid
CID 20512880
N,N-di(propan-2-yl)ethanesulfonamide
CID 3289511
2-(dihydroxyamino)butane-1-sulfonic acid
CID 139659602
(2R)-butane-2-sulfonic acid
CID 46398806
butan-2-ol;sulfurothioic O-acid
CID 175241517
CID 87069248
CID 87069248
sulfuric acid;tetramethylphosphanium
CID 87132357
[hexan-3-yl(methyl)amino]methanesulfonic acid
CID 89376589
N-butan-2-ylbutan-2-amine;sulfuric acid
CID 138397269

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl(propan-2-yl)sulfamic acid?
The IUPAC name of pentan-3-yl(propan-2-yl)sulfamic acid (CID 156663474) is pentan-3-yl(propan-2-yl)sulfamic acid.
What is the SMILES notation for pentan-3-yl(propan-2-yl)sulfamic acid?
The canonical SMILES for pentan-3-yl(propan-2-yl)sulfamic acid is CCC(CC)N(C(C)C)S(=O)(=O)O.
What is the InChIKey of pentan-3-yl(propan-2-yl)sulfamic acid?
The InChIKey is YFAZMHLPKXCZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-5-8(6-2)9(7(3)4)13(10,11)12/h7-8H,5-6H2,1-4H3,(H,10,11,12).
What are the key properties of pentan-3-yl(propan-2-yl)sulfamic acid?
pentan-3-yl(propan-2-yl)sulfamic acid has a molecular weight of 209.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl(propan-2-yl)sulfamic acid is sourced from PubChem (CID 156663474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).