sodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate

C9H4Cl3NaO2S — CID 145054488

IUPACsodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate
SMILESO=C([O-])C(S)=Cc1c(Cl)ccc(Cl)c1Cl.[Na+]
InChIInChI=1S/C9H5Cl3O2S.Na/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14;/h1-3,15H,(H,13,14);/q;+1/p-1
InChIKeyMSJUIUMLOZYHDP-UHFFFAOYSA-M
MW305.55 g/mol
LogP-0.33
Rot. Bonds2

About sodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate

sodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate (PubChem CID 145054488) has the molecular formula C9H4Cl3NaO2S and a molecular weight of 305.55 g/mol. Its IUPAC name is sodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namesodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate
PubChem CID145054488
Molecular FormulaC9H4Cl3NaO2S
Molecular Weight305.55 g/mol
Exact Mass303.89
IUPAC Namesodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate
SMILESO=C([O-])C(S)=Cc1c(Cl)ccc(Cl)c1Cl.[Na+]
InChIInChI=1S/C9H5Cl3O2S.Na/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14;/h1-3,15H,(H,13,14);/q;+1/p-1
InChIKeyMSJUIUMLOZYHDP-UHFFFAOYSA-M
XLogP-0.33
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.55
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-fluoro-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
CID 79726038
3-[2,6-dichloro-3-(trifluoromethyl)phenyl]-2-fluoroprop-2-enoate
CID 154177256
(Z)-2-methyl-3-(2,3,6-trichlorophenyl)prop-2-enal
CID 79330597
3-(2,3,6-trichlorophenyl)prop-2-enal
CID 169460091
(2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine
CID 79338621
N-[(2,3,6-trichlorophenyl)methylidene]hydroxylamine
CID 73410829
(2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine
CID 79322402
2-(benzenesulfonyl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 1193897
3,4-dichloro-2-ethenylbenzoic acid
CID 54092126
(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
CID 88641123
sodium;2,6-dichloro-3-iodophenol;hydride
CID 175253528
5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
CID 53326487

Frequently Asked Questions

What is the IUPAC name of sodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate?
The IUPAC name of sodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate (CID 145054488) is sodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate.
What is the SMILES notation for sodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate?
The canonical SMILES for sodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate is O=C([O-])C(S)=Cc1c(Cl)ccc(Cl)c1Cl.[Na+].
What is the InChIKey of sodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate?
The InChIKey is MSJUIUMLOZYHDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H5Cl3O2S.Na/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14;/h1-3,15H,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate?
sodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate has a molecular weight of 305.55 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoate is sourced from PubChem (CID 145054488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).