sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate

C7H5NaO3S — CID 172838674

IUPACsodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1)C2.[Na+]
InChIInChI=1S/C7H6O3S.Na/c8-11(9,10)7-2-1-5-3-6(5)4-7;/h1-2,4H,3H2,(H,8,9,10);/q;+1/p-1
InChIKeyWMPYYQPZOZNGTF-UHFFFAOYSA-M
MW192.17 g/mol
LogP-2.50
Rot. Bonds1

About sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate

sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate (PubChem CID 172838674) has the molecular formula C7H5NaO3S and a molecular weight of 192.17 g/mol. Its IUPAC name is sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate.

Molecular Properties

Compound Namesodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate
PubChem CID172838674
Molecular FormulaC7H5NaO3S
Molecular Weight192.17 g/mol
Exact Mass191.99
IUPAC Namesodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(c1)C2.[Na+]
InChIInChI=1S/C7H6O3S.Na/c8-11(9,10)7-2-1-5-3-6(5)4-7;/h1-2,4H,3H2,(H,8,9,10);/q;+1/p-1
InChIKeyWMPYYQPZOZNGTF-UHFFFAOYSA-M
XLogP-2.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-2.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

disodium;9H-fluorene-2,7-disulfonate
CID 21178460
9,10-dihydroanthracene-2,6-disulfonic acid
CID 21114729
tetrasodium;25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
CID 14359484
CID 88515722
CID 88515722
tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
CID 132546783
sodium 5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonate
CID 23705998
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;2-(4-sulfonato-2-pyridinyl)pyridine-4-sulfonate
CID 102303029
sodium 3-methylbenzenesulfonate
CID 23684709
2-N,7-N-bis(1-hydroxy-2-methylpropan-2-yl)-9H-fluorene-2,7-disulfonamide
CID 1154512
sodium 3,4,5-trimethylbenzenesulfonate
CID 20769674

Frequently Asked Questions

What is the IUPAC name of sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate?
The IUPAC name of sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate (CID 172838674) is sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate.
What is the SMILES notation for sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate?
The canonical SMILES for sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate is O=S(=O)([O-])c1ccc2c(c1)C2.[Na+].
What is the InChIKey of sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate?
The InChIKey is WMPYYQPZOZNGTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O3S.Na/c8-11(9,10)7-2-1-5-3-6(5)4-7;/h1-2,4H,3H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate?
sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate has a molecular weight of 192.17 g/mol, XLogP of -2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bicyclo[4.1.0]hepta-1(6),2,4-triene-3-sulfonate is sourced from PubChem (CID 172838674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).