2-methylprop-1-ene;pentoxy ethanesulfonate

C11H24O4S — CID 174881483

IUPAC2-methylprop-1-ene;pentoxy ethanesulfonate
SMILESC=C(C)C.CCCCCOOS(=O)(=O)CC
InChIInChI=1S/C7H16O4S.C4H8/c1-3-5-6-7-10-11-12(8,9)4-2;1-4(2)3/h3-7H2,1-2H3;1H2,2-3H3
InChIKeyIXXTUTRGDICAHG-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.06
Rot. Bonds7

About 2-methylprop-1-ene;pentoxy ethanesulfonate

2-methylprop-1-ene;pentoxy ethanesulfonate (PubChem CID 174881483) has the molecular formula C11H24O4S and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-methylprop-1-ene;pentoxy ethanesulfonate.

Molecular Properties

Compound Name2-methylprop-1-ene;pentoxy ethanesulfonate
PubChem CID174881483
Molecular FormulaC11H24O4S
Molecular Weight252.38 g/mol
Exact Mass252.14
IUPAC Name2-methylprop-1-ene;pentoxy ethanesulfonate
SMILESC=C(C)C.CCCCCOOS(=O)(=O)CC
InChIInChI=1S/C7H16O4S.C4H8/c1-3-5-6-7-10-11-12(8,9)4-2;1-4(2)3/h3-7H2,1-2H3;1H2,2-3H3
InChIKeyIXXTUTRGDICAHG-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-methylprop-1-ene;pentoxy ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-ene;pentoxy ethanesulfonate?
The IUPAC name of 2-methylprop-1-ene;pentoxy ethanesulfonate (CID 174881483) is 2-methylprop-1-ene;pentoxy ethanesulfonate.
What is the SMILES notation for 2-methylprop-1-ene;pentoxy ethanesulfonate?
The canonical SMILES for 2-methylprop-1-ene;pentoxy ethanesulfonate is C=C(C)C.CCCCCOOS(=O)(=O)CC.
What is the InChIKey of 2-methylprop-1-ene;pentoxy ethanesulfonate?
The InChIKey is IXXTUTRGDICAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S.C4H8/c1-3-5-6-7-10-11-12(8,9)4-2;1-4(2)3/h3-7H2,1-2H3;1H2,2-3H3.
What are the key properties of 2-methylprop-1-ene;pentoxy ethanesulfonate?
2-methylprop-1-ene;pentoxy ethanesulfonate has a molecular weight of 252.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-ene;pentoxy ethanesulfonate is sourced from PubChem (CID 174881483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).