sodium cyclopropylidene(phenyl)methanesulfonate

C10H9NaO3S — CID 87432062

IUPACsodium cyclopropylidene(phenyl)methanesulfonate
SMILESO=S(=O)([O-])C(=C1CC1)c1ccccc1.[Na+]
InChIInChI=1S/C10H10O3S.Na/c11-14(12,13)10(9-6-7-9)8-4-2-1-3-5-8;/h1-5H,6-7H2,(H,11,12,13);/q;+1/p-1
InChIKeyQZVWVSUETCPILF-UHFFFAOYSA-M
MW232.24 g/mol
LogP-1.26
Rot. Bonds2

About sodium cyclopropylidene(phenyl)methanesulfonate

sodium cyclopropylidene(phenyl)methanesulfonate (PubChem CID 87432062) has the molecular formula C10H9NaO3S and a molecular weight of 232.24 g/mol. Its IUPAC name is sodium cyclopropylidene(phenyl)methanesulfonate.

Molecular Properties

Compound Namesodium cyclopropylidene(phenyl)methanesulfonate
PubChem CID87432062
Molecular FormulaC10H9NaO3S
Molecular Weight232.24 g/mol
Exact Mass232.02
IUPAC Namesodium cyclopropylidene(phenyl)methanesulfonate
SMILESO=S(=O)([O-])C(=C1CC1)c1ccccc1.[Na+]
InChIInChI=1S/C10H10O3S.Na/c11-14(12,13)10(9-6-7-9)8-4-2-1-3-5-8;/h1-5H,6-7H2,(H,11,12,13);/q;+1/p-1
InChIKeyQZVWVSUETCPILF-UHFFFAOYSA-M
XLogP-1.26
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium cyclopropylidene(phenyl)methanesulfonate?
The IUPAC name of sodium cyclopropylidene(phenyl)methanesulfonate (CID 87432062) is sodium cyclopropylidene(phenyl)methanesulfonate.
What is the SMILES notation for sodium cyclopropylidene(phenyl)methanesulfonate?
The canonical SMILES for sodium cyclopropylidene(phenyl)methanesulfonate is O=S(=O)([O-])C(=C1CC1)c1ccccc1.[Na+].
What is the InChIKey of sodium cyclopropylidene(phenyl)methanesulfonate?
The InChIKey is QZVWVSUETCPILF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O3S.Na/c11-14(12,13)10(9-6-7-9)8-4-2-1-3-5-8;/h1-5H,6-7H2,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium cyclopropylidene(phenyl)methanesulfonate?
sodium cyclopropylidene(phenyl)methanesulfonate has a molecular weight of 232.24 g/mol, XLogP of -1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium cyclopropylidene(phenyl)methanesulfonate is sourced from PubChem (CID 87432062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).