sodium naphthalen-2-ylmethanesulfonate

C11H9NaO3S — CID 23661872

IUPACsodium naphthalen-2-ylmethanesulfonate
SMILESO=S(=O)([O-])Cc1ccc2ccccc2c1.[Na+]
InChIInChI=1S/C11H10O3S.Na/c12-15(13,14)8-9-5-6-10-3-1-2-4-11(10)7-9;/h1-7H,8H2,(H,12,13,14);/q;+1/p-1
InChIKeyJNDHKCGKSMDFNV-UHFFFAOYSA-M
MW244.25 g/mol
LogP-1.11
Rot. Bonds2

About sodium naphthalen-2-ylmethanesulfonate

sodium naphthalen-2-ylmethanesulfonate (PubChem CID 23661872) has the molecular formula C11H9NaO3S and a molecular weight of 244.25 g/mol. Its IUPAC name is sodium naphthalen-2-ylmethanesulfonate.

Molecular Properties

Compound Namesodium naphthalen-2-ylmethanesulfonate
PubChem CID23661872
Molecular FormulaC11H9NaO3S
Molecular Weight244.25 g/mol
Exact Mass244.02
IUPAC Namesodium naphthalen-2-ylmethanesulfonate
SMILESO=S(=O)([O-])Cc1ccc2ccccc2c1.[Na+]
InChIInChI=1S/C11H10O3S.Na/c12-15(13,14)8-9-5-6-10-3-1-2-4-11(10)7-9;/h1-7H,8H2,(H,12,13,14);/q;+1/p-1
InChIKeyJNDHKCGKSMDFNV-UHFFFAOYSA-M
XLogP-1.11
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-1.11
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 naphthalen-2-ylmethanesulfonate?
The IUPAC name of sodium naphthalen-2-ylmethanesulfonate (CID 23661872) is sodium naphthalen-2-ylmethanesulfonate.
What is the SMILES notation for sodium naphthalen-2-ylmethanesulfonate?
The canonical SMILES for sodium naphthalen-2-ylmethanesulfonate is O=S(=O)([O-])Cc1ccc2ccccc2c1.[Na+].
What is the InChIKey of sodium naphthalen-2-ylmethanesulfonate?
The InChIKey is JNDHKCGKSMDFNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O3S.Na/c12-15(13,14)8-9-5-6-10-3-1-2-4-11(10)7-9;/h1-7H,8H2,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium naphthalen-2-ylmethanesulfonate?
sodium naphthalen-2-ylmethanesulfonate has a molecular weight of 244.25 g/mol, XLogP of -1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium naphthalen-2-ylmethanesulfonate is sourced from PubChem (CID 23661872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).