2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid

C12H26ClNO8S2 — CID 87691639

IUPAC2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid
SMILESCC(C)(CS(=O)(=O)CCOCCOCCOCCS(=O)(=O)O)NCl
InChIInChI=1S/C12H26ClNO8S2/c1-12(2,14-13)11-23(15,16)9-7-21-5-3-20-4-6-22-8-10-24(17,18)19/h14H,3-11H2,1-2H3,(H,17,18,19)
InChIKeyIOHRDRWLEBOFNO-UHFFFAOYSA-N
MW411.93 g/mol
LogP-0.14
Rot. Bonds15

About 2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid

2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid (PubChem CID 87691639) has the molecular formula C12H26ClNO8S2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid
PubChem CID87691639
Molecular FormulaC12H26ClNO8S2
Molecular Weight411.93 g/mol
Exact Mass411.08
IUPAC Name2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid
SMILESCC(C)(CS(=O)(=O)CCOCCOCCOCCS(=O)(=O)O)NCl
InChIInChI=1S/C12H26ClNO8S2/c1-12(2,14-13)11-23(15,16)9-7-21-5-3-20-4-6-22-8-10-24(17,18)19/h14H,3-11H2,1-2H3,(H,17,18,19)
InChIKeyIOHRDRWLEBOFNO-UHFFFAOYSA-N
XLogP-0.14
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid?
The IUPAC name of 2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid (CID 87691639) is 2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid?
The canonical SMILES for 2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid is CC(C)(CS(=O)(=O)CCOCCOCCOCCS(=O)(=O)O)NCl.
What is the InChIKey of 2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid?
The InChIKey is IOHRDRWLEBOFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClNO8S2/c1-12(2,14-13)11-23(15,16)9-7-21-5-3-20-4-6-22-8-10-24(17,18)19/h14H,3-11H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid?
2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid has a molecular weight of 411.93 g/mol, XLogP of -0.14, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-(chloroamino)-2-methylpropyl]sulfonylethoxy]ethoxy]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 87691639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).