hexan-3-ylsulfamic acid

C6H15NO3S — CID 23466968

IUPAChexan-3-ylsulfamic acid
SMILESCCCC(CC)NS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-3-5-6(4-2)7-11(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10)
InChIKeyBKSJBPVVAKYCHO-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.96
Rot. Bonds5

About hexan-3-ylsulfamic acid

hexan-3-ylsulfamic acid (PubChem CID 23466968) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is hexan-3-ylsulfamic acid.

Molecular Properties

Compound Namehexan-3-ylsulfamic acid
PubChem CID23466968
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Namehexan-3-ylsulfamic acid
SMILESCCCC(CC)NS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-3-5-6(4-2)7-11(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10)
InChIKeyBKSJBPVVAKYCHO-UHFFFAOYSA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.96
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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Related Compounds

Cyclamate
CID 7533
2-Heptanamine, sulfate (2:1)
CID 107130
Butylsulfamic acid
CID 3628384
Isopropylsulfamic acid
CID 65283
Hexylsulfamic acid
CID 204300
Cyclamate magnesium dihydrate
CID 24438
N-amylsulfamic acid
CID 15894851
Aminocyclohexylsulfonic acid, sodium salt
CID 24185711
Barium(2+);cyclohexylsulfamic acid
CID 54605044
1-Fluorohexylsulfamic acid
CID 57229371
CID 68761393
CID 68761393
Cyclamic acid-d2
CID 138402727

Frequently Asked Questions

What is the IUPAC name of hexan-3-ylsulfamic acid?
The IUPAC name of hexan-3-ylsulfamic acid (CID 23466968) is hexan-3-ylsulfamic acid.
What is the SMILES notation for hexan-3-ylsulfamic acid?
The canonical SMILES for hexan-3-ylsulfamic acid is CCCC(CC)NS(=O)(=O)O.
What is the InChIKey of hexan-3-ylsulfamic acid?
The InChIKey is BKSJBPVVAKYCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-3-5-6(4-2)7-11(8,9)10/h6-7H,3-5H2,1-2H3,(H,8,9,10).
What are the key properties of hexan-3-ylsulfamic acid?
hexan-3-ylsulfamic acid has a molecular weight of 181.26 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-3-ylsulfamic acid is sourced from PubChem (CID 23466968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).