sodium;prop-2-enoxybenzene;2-sulfoacetate

C11H13NaO6S — CID 134278126

IUPACsodium;prop-2-enoxybenzene;2-sulfoacetate
SMILESC=CCOc1ccccc1.O=C([O-])CS(=O)(=O)O.[Na+]
InChIInChI=1S/C9H10O.C2H4O5S.Na/c1-2-8-10-9-6-4-3-5-7-9;3-2(4)1-8(5,6)7;/h2-7H,1,8H2;1H2,(H,3,4)(H,5,6,7);/q;;+1/p-1
InChIKeyQTPNBTCPWMTIFZ-UHFFFAOYSA-M
MW296.28 g/mol
LogP-3.12
Rot. Bonds5

About sodium;prop-2-enoxybenzene;2-sulfoacetate

sodium;prop-2-enoxybenzene;2-sulfoacetate (PubChem CID 134278126) has the molecular formula C11H13NaO6S and a molecular weight of 296.28 g/mol. Its IUPAC name is sodium;prop-2-enoxybenzene;2-sulfoacetate.

Molecular Properties

Compound Namesodium;prop-2-enoxybenzene;2-sulfoacetate
PubChem CID134278126
Molecular FormulaC11H13NaO6S
Molecular Weight296.28 g/mol
Exact Mass296.03
IUPAC Namesodium;prop-2-enoxybenzene;2-sulfoacetate
SMILESC=CCOc1ccccc1.O=C([O-])CS(=O)(=O)O.[Na+]
InChIInChI=1S/C9H10O.C2H4O5S.Na/c1-2-8-10-9-6-4-3-5-7-9;3-2(4)1-8(5,6)7;/h2-7H,1,8H2;1H2,(H,3,4)(H,5,6,7);/q;;+1/p-1
InChIKeyQTPNBTCPWMTIFZ-UHFFFAOYSA-M
XLogP-3.12
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-3.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium;prop-2-enoxybenzene;2-sulfoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enoic acid;prop-2-enoxybenzene
CID 174376278
CID 174846151
CID 174846151
phosphoric acid;prop-2-enoxybenzene
CID 66665136
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
oxirane;phosphoric acid;prop-2-enoxybenzene
CID 174439395
2-oxo-2-phenoxyethanesulfonic acid
CID 23329753
phenol;4-prop-2-enoxyphenol
CID 70303777
potassium 2-sulfoacetate
CID 23671920
1-phenoxypent-4-en-2-one
CID 62716371
N-(2-fluorophenyl)-4-prop-2-enoxybenzenesulfonamide
CID 141457904
(E)-3-phenyl-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 19608879
N,N-diethyl-4-prop-2-enoxybenzenesulfonamide
CID 141457908

Frequently Asked Questions

What is the IUPAC name of sodium;prop-2-enoxybenzene;2-sulfoacetate?
The IUPAC name of sodium;prop-2-enoxybenzene;2-sulfoacetate (CID 134278126) is sodium;prop-2-enoxybenzene;2-sulfoacetate.
What is the SMILES notation for sodium;prop-2-enoxybenzene;2-sulfoacetate?
The canonical SMILES for sodium;prop-2-enoxybenzene;2-sulfoacetate is C=CCOc1ccccc1.O=C([O-])CS(=O)(=O)O.[Na+].
What is the InChIKey of sodium;prop-2-enoxybenzene;2-sulfoacetate?
The InChIKey is QTPNBTCPWMTIFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O.C2H4O5S.Na/c1-2-8-10-9-6-4-3-5-7-9;3-2(4)1-8(5,6)7;/h2-7H,1,8H2;1H2,(H,3,4)(H,5,6,7);/q;;+1/p-1.
What are the key properties of sodium;prop-2-enoxybenzene;2-sulfoacetate?
sodium;prop-2-enoxybenzene;2-sulfoacetate has a molecular weight of 296.28 g/mol, XLogP of -3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;prop-2-enoxybenzene;2-sulfoacetate is sourced from PubChem (CID 134278126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).