butyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate

C10H16O4S — CID 88665083

IUPACbutyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate
SMILESCCCCOS(=O)(=O)C1(O)C=CC=CC1
InChIInChI=1S/C10H16O4S/c1-2-3-9-14-15(12,13)10(11)7-5-4-6-8-10/h4-7,11H,2-3,8-9H2,1H3
InChIKeyUGXQHQCZGRBQBL-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.34
Rot. Bonds5

About butyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate

butyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate (PubChem CID 88665083) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is butyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Namebutyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate
PubChem CID88665083
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Namebutyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate
SMILESCCCCOS(=O)(=O)C1(O)C=CC=CC1
InChIInChI=1S/C10H16O4S/c1-2-3-9-14-15(12,13)10(11)7-5-4-6-8-10/h4-7,11H,2-3,8-9H2,1H3
InChIKeyUGXQHQCZGRBQBL-UHFFFAOYSA-N
XLogP1.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate 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 butyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of butyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate (CID 88665083) is butyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for butyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for butyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate is CCCCOS(=O)(=O)C1(O)C=CC=CC1.
What is the InChIKey of butyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate?
The InChIKey is UGXQHQCZGRBQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-2-3-9-14-15(12,13)10(11)7-5-4-6-8-10/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of butyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate?
butyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate has a molecular weight of 232.30 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-hydroxycyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 88665083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).