3-methylheptan-2-ylsulfamic acid

C8H19NO3S — CID 21497854

IUPAC3-methylheptan-2-ylsulfamic acid
SMILESCCCCC(C)C(C)NS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-4-5-6-7(2)8(3)9-13(10,11)12/h7-9H,4-6H2,1-3H3,(H,10,11,12)
InChIKeyBXXODOHILNRQBB-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.59
Rot. Bonds6

About 3-methylheptan-2-ylsulfamic acid

3-methylheptan-2-ylsulfamic acid (PubChem CID 21497854) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 3-methylheptan-2-ylsulfamic acid.

Molecular Properties

Compound Name3-methylheptan-2-ylsulfamic acid
PubChem CID21497854
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name3-methylheptan-2-ylsulfamic acid
SMILESCCCCC(C)C(C)NS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-4-5-6-7(2)8(3)9-13(10,11)12/h7-9H,4-6H2,1-3H3,(H,10,11,12)
InChIKeyBXXODOHILNRQBB-UHFFFAOYSA-N
XLogP1.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylheptan-2-ylsulfamic acid?
The IUPAC name of 3-methylheptan-2-ylsulfamic acid (CID 21497854) is 3-methylheptan-2-ylsulfamic acid.
What is the SMILES notation for 3-methylheptan-2-ylsulfamic acid?
The canonical SMILES for 3-methylheptan-2-ylsulfamic acid is CCCCC(C)C(C)NS(=O)(=O)O.
What is the InChIKey of 3-methylheptan-2-ylsulfamic acid?
The InChIKey is BXXODOHILNRQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-4-5-6-7(2)8(3)9-13(10,11)12/h7-9H,4-6H2,1-3H3,(H,10,11,12).
What are the key properties of 3-methylheptan-2-ylsulfamic acid?
3-methylheptan-2-ylsulfamic acid has a molecular weight of 209.31 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptan-2-ylsulfamic acid is sourced from PubChem (CID 21497854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).