sodium benzyl phenylmethanesulfonate

C14H14NaO3S+ — CID 22169271

IUPACsodium benzyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCc1ccccc1.[Na+]
InChIInChI=1S/C14H14O3S.Na/c15-18(16,12-14-9-5-2-6-10-14)17-11-13-7-3-1-4-8-13;/h1-10H,11-12H2;/q;+1
InChIKeyWSXGNYHJMQRZAQ-UHFFFAOYSA-N
MW285.32 g/mol
LogP-0.26
Rot. Bonds5

About sodium benzyl phenylmethanesulfonate

sodium benzyl phenylmethanesulfonate (PubChem CID 22169271) has the molecular formula C14H14NaO3S+ and a molecular weight of 285.32 g/mol. Its IUPAC name is sodium benzyl phenylmethanesulfonate.

Molecular Properties

Compound Namesodium benzyl phenylmethanesulfonate
PubChem CID22169271
Molecular FormulaC14H14NaO3S+
Molecular Weight285.32 g/mol
Exact Mass285.06
IUPAC Namesodium benzyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCc1ccccc1.[Na+]
InChIInChI=1S/C14H14O3S.Na/c15-18(16,12-14-9-5-2-6-10-14)17-11-13-7-3-1-4-8-13;/h1-10H,11-12H2;/q;+1
InChIKeyWSXGNYHJMQRZAQ-UHFFFAOYSA-N
XLogP-0.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-trimethylsilylphenyl)methyl phenylmethanesulfonate
CID 142689932
2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate
CID 71344720
(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
phenylmethoxysulfonylmethanesulfonic acid
CID 86632337
benzylsulfonyloxymethylphosphonic acid
CID 87100261
benzyl (2,6-dinitrophenyl)methanesulfonate
CID 174459116
benzyl hydrogen sulfate
CID 20818
(tetraphenyl-λ5-phosphanyl) phenylmethanesulfonate
CID 139767697
ethenyl phenylmethanesulfonate
CID 54312072
benzyl 2-amino-2-oxoethanesulfonate
CID 91486530
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
2,3-dimethylbutyl phenylmethanesulfonate
CID 87723436

Frequently Asked Questions

What is the IUPAC name of sodium benzyl phenylmethanesulfonate?
The IUPAC name of sodium benzyl phenylmethanesulfonate (CID 22169271) is sodium benzyl phenylmethanesulfonate.
What is the SMILES notation for sodium benzyl phenylmethanesulfonate?
The canonical SMILES for sodium benzyl phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)OCc1ccccc1.[Na+].
What is the InChIKey of sodium benzyl phenylmethanesulfonate?
The InChIKey is WSXGNYHJMQRZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S.Na/c15-18(16,12-14-9-5-2-6-10-14)17-11-13-7-3-1-4-8-13;/h1-10H,11-12H2;/q;+1.
What are the key properties of sodium benzyl phenylmethanesulfonate?
sodium benzyl phenylmethanesulfonate has a molecular weight of 285.32 g/mol, XLogP of -0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium benzyl phenylmethanesulfonate is sourced from PubChem (CID 22169271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).