2-methyloctan-2-ylsulfamic acid

C9H21NO3S — CID 87283247

IUPAC2-methyloctan-2-ylsulfamic acid
SMILESCCCCCCC(C)(C)NS(=O)(=O)O
InChIInChI=1S/C9H21NO3S/c1-4-5-6-7-8-9(2,3)10-14(11,12)13/h10H,4-8H2,1-3H3,(H,11,12,13)
InChIKeyHBCOIBDQAHBHSO-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.13
Rot. Bonds7

About 2-methyloctan-2-ylsulfamic acid

2-methyloctan-2-ylsulfamic acid (PubChem CID 87283247) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-methyloctan-2-ylsulfamic acid.

Molecular Properties

Compound Name2-methyloctan-2-ylsulfamic acid
PubChem CID87283247
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name2-methyloctan-2-ylsulfamic acid
SMILESCCCCCCC(C)(C)NS(=O)(=O)O
InChIInChI=1S/C9H21NO3S/c1-4-5-6-7-8-9(2,3)10-14(11,12)13/h10H,4-8H2,1-3H3,(H,11,12,13)
InChIKeyHBCOIBDQAHBHSO-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyloctan-2-ylsulfamic acid?
The IUPAC name of 2-methyloctan-2-ylsulfamic acid (CID 87283247) is 2-methyloctan-2-ylsulfamic acid.
What is the SMILES notation for 2-methyloctan-2-ylsulfamic acid?
The canonical SMILES for 2-methyloctan-2-ylsulfamic acid is CCCCCCC(C)(C)NS(=O)(=O)O.
What is the InChIKey of 2-methyloctan-2-ylsulfamic acid?
The InChIKey is HBCOIBDQAHBHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-4-5-6-7-8-9(2,3)10-14(11,12)13/h10H,4-8H2,1-3H3,(H,11,12,13).
What are the key properties of 2-methyloctan-2-ylsulfamic acid?
2-methyloctan-2-ylsulfamic acid has a molecular weight of 223.34 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctan-2-ylsulfamic acid is sourced from PubChem (CID 87283247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).