sodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate

C10H9NaO4S — CID 165454457

IUPACsodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate
SMILESCOC(=O)/C=C/c1ccc(S(=O)[O-])cc1.[Na+]
InChIInChI=1S/C10H10O4S.Na/c1-14-10(11)7-4-8-2-5-9(6-3-8)15(12)13;/h2-7H,1H3,(H,12,13);/q;+1/p-1/b7-4+;
InChIKeyUSPWRRDDVCNGIH-KQGICBIGSA-M
MW248.24 g/mol
LogP-1.89
Rot. Bonds3

About sodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate

sodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate (PubChem CID 165454457) has the molecular formula C10H9NaO4S and a molecular weight of 248.24 g/mol. Its IUPAC name is sodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate.

Molecular Properties

Compound Namesodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate
PubChem CID165454457
Molecular FormulaC10H9NaO4S
Molecular Weight248.24 g/mol
Exact Mass248.01
IUPAC Namesodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate
SMILESCOC(=O)/C=C/c1ccc(S(=O)[O-])cc1.[Na+]
InChIInChI=1S/C10H10O4S.Na/c1-14-10(11)7-4-8-2-5-9(6-3-8)15(12)13;/h2-7H,1H3,(H,12,13);/q;+1/p-1/b7-4+;
InChIKeyUSPWRRDDVCNGIH-KQGICBIGSA-M
XLogP-1.89
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-1.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl (E)-3-[4-(2-hydroxyethylamino)phenyl]prop-2-enoate
CID 18943724
methyl (E)-3-[4-(hydroxyiminomethyl)phenyl]prop-2-enoate
CID 173183558
methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate
CID 87885126
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate?
The IUPAC name of sodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate (CID 165454457) is sodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate.
What is the SMILES notation for sodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate?
The canonical SMILES for sodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate is COC(=O)/C=C/c1ccc(S(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate?
The InChIKey is USPWRRDDVCNGIH-KQGICBIGSA-M. The full InChI is InChI=1S/C10H10O4S.Na/c1-14-10(11)7-4-8-2-5-9(6-3-8)15(12)13;/h2-7H,1H3,(H,12,13);/q;+1/p-1/b7-4+;.
What are the key properties of sodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate?
sodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate has a molecular weight of 248.24 g/mol, XLogP of -1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfinate is sourced from PubChem (CID 165454457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).