sodium phenyl(prop-2-enoxy)methanesulfonate

C10H11NaO4S — CID 87934253

IUPACsodium phenyl(prop-2-enoxy)methanesulfonate
SMILESC=CCOC(c1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H12O4S.Na/c1-2-8-14-10(15(11,12)13)9-6-4-3-5-7-9;/h2-7,10H,1,8H2,(H,11,12,13);/q;+1/p-1
InChIKeyXQXAJNXRWKFBAR-UHFFFAOYSA-M
MW250.25 g/mol
LogP-1.56
Rot. Bonds5

About sodium phenyl(prop-2-enoxy)methanesulfonate

sodium phenyl(prop-2-enoxy)methanesulfonate (PubChem CID 87934253) has the molecular formula C10H11NaO4S and a molecular weight of 250.25 g/mol. Its IUPAC name is sodium phenyl(prop-2-enoxy)methanesulfonate.

Molecular Properties

Compound Namesodium phenyl(prop-2-enoxy)methanesulfonate
PubChem CID87934253
Molecular FormulaC10H11NaO4S
Molecular Weight250.25 g/mol
Exact Mass250.03
IUPAC Namesodium phenyl(prop-2-enoxy)methanesulfonate
SMILESC=CCOC(c1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H12O4S.Na/c1-2-8-14-10(15(11,12)13)9-6-4-3-5-7-9;/h2-7,10H,1,8H2,(H,11,12,13);/q;+1/p-1
InChIKeyXQXAJNXRWKFBAR-UHFFFAOYSA-M
XLogP-1.56
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-2-prop-2-enoxyacetate
CID 131736719
(R)-phenyl(prop-2-enoxy)methanol
CID 97012117
(2R)-1,2-diphenyl-2-prop-2-enoxyethanone
CID 10912011
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
(2-methyl-1-prop-2-enoxyprop-2-enyl)benzene
CID 15361416
(E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal
CID 132573827
(ethylazaniumyl)-phenylmethanesulfonate
CID 171613057
sodium;benzenesulfonate;3-prop-2-enoxypropane-1,2-diol
CID 87917141
1-ethenyl-2-[phenyl(prop-2-enoxy)methyl]benzene
CID 69207509
1-phenylbut-3-enyl hydrogen sulfate
CID 87479107
2,2-diphenylacetic acid;3-prop-2-enoxyprop-1-ene
CID 174460969

Frequently Asked Questions

What is the IUPAC name of sodium phenyl(prop-2-enoxy)methanesulfonate?
The IUPAC name of sodium phenyl(prop-2-enoxy)methanesulfonate (CID 87934253) is sodium phenyl(prop-2-enoxy)methanesulfonate.
What is the SMILES notation for sodium phenyl(prop-2-enoxy)methanesulfonate?
The canonical SMILES for sodium phenyl(prop-2-enoxy)methanesulfonate is C=CCOC(c1ccccc1)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium phenyl(prop-2-enoxy)methanesulfonate?
The InChIKey is XQXAJNXRWKFBAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O4S.Na/c1-2-8-14-10(15(11,12)13)9-6-4-3-5-7-9;/h2-7,10H,1,8H2,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium phenyl(prop-2-enoxy)methanesulfonate?
sodium phenyl(prop-2-enoxy)methanesulfonate has a molecular weight of 250.25 g/mol, XLogP of -1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium phenyl(prop-2-enoxy)methanesulfonate is sourced from PubChem (CID 87934253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).