1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid

C12H22O7S2 — CID 57162201

IUPAC1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid
SMILESC=CCCCC(OC(CCCC=C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H22O7S2/c1-3-5-7-9-11(20(13,14)15)19-12(21(16,17)18)10-8-6-4-2/h3-4,11-12H,1-2,5-10H2,(H,13,14,15)(H,16,17,18)
InChIKeySVRNXVFDQPBMFH-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.14
Rot. Bonds12

About 1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid

1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid (PubChem CID 57162201) has the molecular formula C12H22O7S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid
PubChem CID57162201
Molecular FormulaC12H22O7S2
Molecular Weight342.44 g/mol
Exact Mass342.08
IUPAC Name1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid
SMILESC=CCCCC(OC(CCCC=C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H22O7S2/c1-3-5-7-9-11(20(13,14)15)19-12(21(16,17)18)10-8-6-4-2/h3-4,11-12H,1-2,5-10H2,(H,13,14,15)(H,16,17,18)
InChIKeySVRNXVFDQPBMFH-UHFFFAOYSA-N
XLogP2.14
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid?
The IUPAC name of 1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid (CID 57162201) is 1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid.
What is the SMILES notation for 1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid?
The canonical SMILES for 1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid is C=CCCCC(OC(CCCC=C)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid?
The InChIKey is SVRNXVFDQPBMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7S2/c1-3-5-7-9-11(20(13,14)15)19-12(21(16,17)18)10-8-6-4-2/h3-4,11-12H,1-2,5-10H2,(H,13,14,15)(H,16,17,18).
What are the key properties of 1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid?
1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid has a molecular weight of 342.44 g/mol, XLogP of 2.14, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-sulfohex-5-enoxy)hex-5-ene-1-sulfonic acid is sourced from PubChem (CID 57162201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).