sodium;prop-2-ene-1-sulfonate;1,2-xylene

C11H15NaO3S — CID 122461988

IUPACsodium;prop-2-ene-1-sulfonate;1,2-xylene
SMILESC=CCS(=O)(=O)[O-].Cc1ccccc1C.[Na+]
InChIInChI=1S/C8H10.C3H6O3S.Na/c1-7-5-3-4-6-8(7)2;1-2-3-7(4,5)6;/h3-6H,1-2H3;2H,1,3H2,(H,4,5,6);/q;;+1/p-1
InChIKeyYMVUVYBBSXQUKV-UHFFFAOYSA-M
MW250.29 g/mol
LogP-0.97
Rot. Bonds2

About sodium;prop-2-ene-1-sulfonate;1,2-xylene

sodium;prop-2-ene-1-sulfonate;1,2-xylene (PubChem CID 122461988) has the molecular formula C11H15NaO3S and a molecular weight of 250.29 g/mol. Its IUPAC name is sodium;prop-2-ene-1-sulfonate;1,2-xylene.

Molecular Properties

Compound Namesodium;prop-2-ene-1-sulfonate;1,2-xylene
PubChem CID122461988
Molecular FormulaC11H15NaO3S
Molecular Weight250.29 g/mol
Exact Mass250.06
IUPAC Namesodium;prop-2-ene-1-sulfonate;1,2-xylene
SMILESC=CCS(=O)(=O)[O-].Cc1ccccc1C.[Na+]
InChIInChI=1S/C8H10.C3H6O3S.Na/c1-7-5-3-4-6-8(7)2;1-2-3-7(4,5)6;/h3-6H,1-2H3;2H,1,3H2,(H,4,5,6);/q;;+1/p-1
InChIKeyYMVUVYBBSXQUKV-UHFFFAOYSA-M
XLogP-0.97
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

sodium;ethene;prop-2-ene-1-sulfonate
CID 174838535
prop-2-ene-1-sulfonate;tetraphenylphosphanium
CID 87367569
1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate)
CID 88537108
lithium;formaldehyde;hydride;bis(1,2-xylene)
CID 175061792
sulfuric acid;bis(1,2-xylene)
CID 174805286
sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate
CID 141296365
sodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene
CID 174869146
sodium;hydride;1,2-xylene
CID 173009635
4-(2-methylphenyl)-5-prop-2-enylsulfonyl-2H-triazole
CID 174457393
1,2-xylene
CID 173422016
1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate
CID 88537317
(2-methylanilino)methanesulfonate
CID 5093155

Frequently Asked Questions

What is the IUPAC name of sodium;prop-2-ene-1-sulfonate;1,2-xylene?
The IUPAC name of sodium;prop-2-ene-1-sulfonate;1,2-xylene (CID 122461988) is sodium;prop-2-ene-1-sulfonate;1,2-xylene.
What is the SMILES notation for sodium;prop-2-ene-1-sulfonate;1,2-xylene?
The canonical SMILES for sodium;prop-2-ene-1-sulfonate;1,2-xylene is C=CCS(=O)(=O)[O-].Cc1ccccc1C.[Na+].
What is the InChIKey of sodium;prop-2-ene-1-sulfonate;1,2-xylene?
The InChIKey is YMVUVYBBSXQUKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10.C3H6O3S.Na/c1-7-5-3-4-6-8(7)2;1-2-3-7(4,5)6;/h3-6H,1-2H3;2H,1,3H2,(H,4,5,6);/q;;+1/p-1.
What are the key properties of sodium;prop-2-ene-1-sulfonate;1,2-xylene?
sodium;prop-2-ene-1-sulfonate;1,2-xylene has a molecular weight of 250.29 g/mol, XLogP of -0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;prop-2-ene-1-sulfonate;1,2-xylene is sourced from PubChem (CID 122461988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).