1-aminohexan-2-yl propane-1-sulfonate

C9H21NO3S — CID 162430809

IUPAC1-aminohexan-2-yl propane-1-sulfonate
SMILESCCCCC(CN)OS(=O)(=O)CCC
InChIInChI=1S/C9H21NO3S/c1-3-5-6-9(8-10)13-14(11,12)7-4-2/h9H,3-8,10H2,1-2H3
InChIKeyLKWSVBSUCKJXBB-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.26
Rot. Bonds8

About 1-aminohexan-2-yl propane-1-sulfonate

1-aminohexan-2-yl propane-1-sulfonate (PubChem CID 162430809) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-aminohexan-2-yl propane-1-sulfonate.

Molecular Properties

Compound Name1-aminohexan-2-yl propane-1-sulfonate
PubChem CID162430809
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name1-aminohexan-2-yl propane-1-sulfonate
SMILESCCCCC(CN)OS(=O)(=O)CCC
InChIInChI=1S/C9H21NO3S/c1-3-5-6-9(8-10)13-14(11,12)7-4-2/h9H,3-8,10H2,1-2H3
InChIKeyLKWSVBSUCKJXBB-UHFFFAOYSA-N
XLogP1.26
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(propylsulfonyloxy)propyl propane-1-sulfonate
CID 21102706
7,8-bis(propylsulfonyloxy)octyl propane-1-sulfonate
CID 21102747
octan-4-yloxysulfonylmethanesulfonic acid
CID 90417516
propylsulfonyl propane-1-sulfonate
CID 11031687
4-butylsulfonyl-2-ethoxybutan-1-amine
CID 64696379
1-aminohexan-2-ol;propane-1-sulfonic acid
CID 175457204
N-(1-aminohexan-2-yl)propane-1-sulfonamide;hydrochloride
CID 119993242
3-octan-3-yloxysulfonylpropyl prop-2-enoate
CID 150351538
1-chlorohexan-2-yl N,N-diethylsulfamate
CID 13498464
sodium [(4R)-octan-4-yl] sulfate
CID 101368575
2-(1-aminohexan-2-yloxy)ethanol
CID 103376898
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801

Frequently Asked Questions

What is the IUPAC name of 1-aminohexan-2-yl propane-1-sulfonate?
The IUPAC name of 1-aminohexan-2-yl propane-1-sulfonate (CID 162430809) is 1-aminohexan-2-yl propane-1-sulfonate.
What is the SMILES notation for 1-aminohexan-2-yl propane-1-sulfonate?
The canonical SMILES for 1-aminohexan-2-yl propane-1-sulfonate is CCCCC(CN)OS(=O)(=O)CCC.
What is the InChIKey of 1-aminohexan-2-yl propane-1-sulfonate?
The InChIKey is LKWSVBSUCKJXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-3-5-6-9(8-10)13-14(11,12)7-4-2/h9H,3-8,10H2,1-2H3.
What are the key properties of 1-aminohexan-2-yl propane-1-sulfonate?
1-aminohexan-2-yl propane-1-sulfonate has a molecular weight of 223.34 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminohexan-2-yl propane-1-sulfonate is sourced from PubChem (CID 162430809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).