5-methylhexylsulfamic acid

C7H17NO3S — CID 87283256

IUPAC5-methylhexylsulfamic acid
SMILESCC(C)CCCCNS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-7(2)5-3-4-6-8-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyFOKQJYXTBUKWOX-UHFFFAOYSA-N
MW195.28 g/mol
LogP1.21
Rot. Bonds6

About 5-methylhexylsulfamic acid

5-methylhexylsulfamic acid (PubChem CID 87283256) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is 5-methylhexylsulfamic acid.

Molecular Properties

Compound Name5-methylhexylsulfamic acid
PubChem CID87283256
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name5-methylhexylsulfamic acid
SMILESCC(C)CCCCNS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-7(2)5-3-4-6-8-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11)
InChIKeyFOKQJYXTBUKWOX-UHFFFAOYSA-N
XLogP1.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 51.21
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 5-methylhexylsulfamic acid?
The IUPAC name of 5-methylhexylsulfamic acid (CID 87283256) is 5-methylhexylsulfamic acid.
What is the SMILES notation for 5-methylhexylsulfamic acid?
The canonical SMILES for 5-methylhexylsulfamic acid is CC(C)CCCCNS(=O)(=O)O.
What is the InChIKey of 5-methylhexylsulfamic acid?
The InChIKey is FOKQJYXTBUKWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-7(2)5-3-4-6-8-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11).
What are the key properties of 5-methylhexylsulfamic acid?
5-methylhexylsulfamic acid has a molecular weight of 195.28 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexylsulfamic acid is sourced from PubChem (CID 87283256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).