3-(6-chlorohexylamino)propane-1-sulfonic acid

C9H20ClNO3S — CID 150387365

IUPAC3-(6-chlorohexylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCCCCCCl
InChIInChI=1S/C9H20ClNO3S/c10-6-3-1-2-4-7-11-8-5-9-15(12,13)14/h11H,1-9H2,(H,12,13,14)
InChIKeyHAYZMPCKKQAKMB-UHFFFAOYSA-N
MW257.78 g/mol
LogP1.65
Rot. Bonds10

About 3-(6-chlorohexylamino)propane-1-sulfonic acid

3-(6-chlorohexylamino)propane-1-sulfonic acid (PubChem CID 150387365) has the molecular formula C9H20ClNO3S and a molecular weight of 257.78 g/mol. Its IUPAC name is 3-(6-chlorohexylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(6-chlorohexylamino)propane-1-sulfonic acid
PubChem CID150387365
Molecular FormulaC9H20ClNO3S
Molecular Weight257.78 g/mol
Exact Mass257.09
IUPAC Name3-(6-chlorohexylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCCCCCCl
InChIInChI=1S/C9H20ClNO3S/c10-6-3-1-2-4-7-11-8-5-9-15(12,13)14/h11H,1-9H2,(H,12,13,14)
InChIKeyHAYZMPCKKQAKMB-UHFFFAOYSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(17-aminoheptadecylamino)propane-1-sulfonic acid
CID 88797991
5-(2-hydroxyethylamino)pentane-1-sulfonic acid
CID 20545792
3-(2-aminoethylamino)propane-1-sulfonic acid;azane
CID 175205538
4-(17-aminoheptadecylamino)butane-1-sulfonic acid
CID 21316228
6-chlorohexylsulfamic acid
CID 139889503
2-(decylamino)ethanesulfonic acid
CID 13089902
octane-1,8-disulfonic acid
CID 18172926
3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid
CID 172808172
3-[2-[3-(phosphanylamino)propylsulfonyl]ethylamino]propane-1-sulfonic acid
CID 59745211
2-(16-sulfohexadecylamino)acetic acid
CID 22833417
3-(2-acetyloxyethylamino)propane-1-sulfonic acid
CID 12643429
6-(3-ethoxypropylamino)hexane-1-sulfonic acid
CID 151406312

Frequently Asked Questions

What is the IUPAC name of 3-(6-chlorohexylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(6-chlorohexylamino)propane-1-sulfonic acid (CID 150387365) is 3-(6-chlorohexylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(6-chlorohexylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(6-chlorohexylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNCCCCCCCl.
What is the InChIKey of 3-(6-chlorohexylamino)propane-1-sulfonic acid?
The InChIKey is HAYZMPCKKQAKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO3S/c10-6-3-1-2-4-7-11-8-5-9-15(12,13)14/h11H,1-9H2,(H,12,13,14).
What are the key properties of 3-(6-chlorohexylamino)propane-1-sulfonic acid?
3-(6-chlorohexylamino)propane-1-sulfonic acid has a molecular weight of 257.78 g/mol, XLogP of 1.65, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chlorohexylamino)propane-1-sulfonic acid is sourced from PubChem (CID 150387365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).