sodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene

C17H23NaO6S — CID 174869146

IUPACsodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene
SMILESC=CC(=O)OCCCO.C=CCS(=O)(=O)[O-].C=Cc1ccccc1.[Na+]
InChIInChI=1S/C8H8.C6H10O3.C3H6O3S.Na/c1-2-8-6-4-3-5-7-8;1-2-6(8)9-5-3-4-7;1-2-3-7(4,5)6;/h2-7H,1H2;2,7H,1,3-5H2;2H,1,3H2,(H,4,5,6);/q;;;+1/p-1
InChIKeyADOFYOKQVMNXCP-UHFFFAOYSA-M
MW378.42 g/mol
LogP-0.85
Rot. Bonds7

About sodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene

sodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene (PubChem CID 174869146) has the molecular formula C17H23NaO6S and a molecular weight of 378.42 g/mol. Its IUPAC name is sodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene.

Molecular Properties

Compound Namesodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene
PubChem CID174869146
Molecular FormulaC17H23NaO6S
Molecular Weight378.42 g/mol
Exact Mass378.11
IUPAC Namesodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene
SMILESC=CC(=O)OCCCO.C=CCS(=O)(=O)[O-].C=Cc1ccccc1.[Na+]
InChIInChI=1S/C8H8.C6H10O3.C3H6O3S.Na/c1-2-8-6-4-3-5-7-8;1-2-6(8)9-5-3-4-7;1-2-3-7(4,5)6;/h2-7H,1H2;2,7H,1,3-5H2;2H,1,3H2,(H,4,5,6);/q;;;+1/p-1
InChIKeyADOFYOKQVMNXCP-UHFFFAOYSA-M
XLogP-0.85
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
styrene;tridecyl prop-2-enoate
CID 70120047
3-hydroxypropyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;styrene
CID 67929040
1,2-bis(ethenyl)benzene;butyl prop-2-enoate;styrene
CID 6454035
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene
CID 131724292
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 91047100
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
sodium 2-prop-2-enoyloxyethanesulfonate
CID 23682460

Frequently Asked Questions

What is the IUPAC name of sodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene?
The IUPAC name of sodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene (CID 174869146) is sodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene.
What is the SMILES notation for sodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene?
The canonical SMILES for sodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene is C=CC(=O)OCCCO.C=CCS(=O)(=O)[O-].C=Cc1ccccc1.[Na+].
What is the InChIKey of sodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene?
The InChIKey is ADOFYOKQVMNXCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8.C6H10O3.C3H6O3S.Na/c1-2-8-6-4-3-5-7-8;1-2-6(8)9-5-3-4-7;1-2-3-7(4,5)6;/h2-7H,1H2;2,7H,1,3-5H2;2H,1,3H2,(H,4,5,6);/q;;;+1/p-1.
What are the key properties of sodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene?
sodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene has a molecular weight of 378.42 g/mol, XLogP of -0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-hydroxypropyl prop-2-enoate;prop-2-ene-1-sulfonate;styrene is sourced from PubChem (CID 174869146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).