7-methyloctylsulfamic acid

C9H21NO3S — CID 24796789

IUPAC7-methyloctylsulfamic acid
SMILESCC(C)CCCCCCNS(=O)(=O)O
InChIInChI=1S/C9H21NO3S/c1-9(2)7-5-3-4-6-8-10-14(11,12)13/h9-10H,3-8H2,1-2H3,(H,11,12,13)
InChIKeyWRAOMSYSAAAQTR-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.99
Rot. Bonds8

About 7-methyloctylsulfamic acid

7-methyloctylsulfamic acid (PubChem CID 24796789) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 7-methyloctylsulfamic acid.

Molecular Properties

Compound Name7-methyloctylsulfamic acid
PubChem CID24796789
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name7-methyloctylsulfamic acid
SMILESCC(C)CCCCCCNS(=O)(=O)O
InChIInChI=1S/C9H21NO3S/c1-9(2)7-5-3-4-6-8-10-14(11,12)13/h9-10H,3-8H2,1-2H3,(H,11,12,13)
InChIKeyWRAOMSYSAAAQTR-UHFFFAOYSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.99
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 7-methyloctylsulfamic acid?
The IUPAC name of 7-methyloctylsulfamic acid (CID 24796789) is 7-methyloctylsulfamic acid.
What is the SMILES notation for 7-methyloctylsulfamic acid?
The canonical SMILES for 7-methyloctylsulfamic acid is CC(C)CCCCCCNS(=O)(=O)O.
What is the InChIKey of 7-methyloctylsulfamic acid?
The InChIKey is WRAOMSYSAAAQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-9(2)7-5-3-4-6-8-10-14(11,12)13/h9-10H,3-8H2,1-2H3,(H,11,12,13).
What are the key properties of 7-methyloctylsulfamic acid?
7-methyloctylsulfamic acid has a molecular weight of 223.34 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctylsulfamic acid is sourced from PubChem (CID 24796789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).