(E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid

C7H7ClO3S2 — CID 87716239

IUPAC(E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid
SMILESC/C(=C\S(=O)(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C7H7ClO3S2/c1-5(4-13(9,10)11)6-2-3-7(8)12-6/h2-4H,1H3,(H,9,10,11)/b5-4+
InChIKeyNEPZYODKFSDLBQ-SNAWJCMRSA-N
MW238.72 g/mol
LogP2.65
Rot. Bonds2

About (E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid

(E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid (PubChem CID 87716239) has the molecular formula C7H7ClO3S2 and a molecular weight of 238.72 g/mol. Its IUPAC name is (E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid
PubChem CID87716239
Molecular FormulaC7H7ClO3S2
Molecular Weight238.72 g/mol
Exact Mass237.95
IUPAC Name(E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid
SMILESC/C(=C\S(=O)(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C7H7ClO3S2/c1-5(4-13(9,10)11)6-2-3-7(8)12-6/h2-4H,1H3,(H,9,10,11)/b5-4+
InChIKeyNEPZYODKFSDLBQ-SNAWJCMRSA-N
XLogP2.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(5-chlorothiophen-2-yl)but-2-enoate
CID 11127694
(E)-6-(5-chlorothiophen-2-yl)hept-5-enoic acid
CID 82294528
(E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid
CID 82048795
2-(5-chlorothiophen-2-yl)ethenesulfonic acid
CID 54555369
1-(5-chlorothiophen-2-yl)butane-1,3-dione
CID 43439048
5-chlorothiophene-2-carbonyl fluoride
CID 119084238
1-(5-chlorothiophen-2-yl)pentane-1,4-dione
CID 82127105
2-chloro-1-(5-chlorothiophen-2-yl)propan-1-one
CID 18409467
(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
CID 5399146
1-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 110696424
3-amino-1-(5-chlorothiophen-2-yl)-2,2,3-trimethylbutan-1-one
CID 116573539
2,2,2-trichloro-1-(5-chlorothiophen-2-yl)ethanone
CID 131075408

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid?
The IUPAC name of (E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid (CID 87716239) is (E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid.
What is the SMILES notation for (E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid?
The canonical SMILES for (E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid is C/C(=C\S(=O)(=O)O)c1ccc(Cl)s1.
What is the InChIKey of (E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid?
The InChIKey is NEPZYODKFSDLBQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H7ClO3S2/c1-5(4-13(9,10)11)6-2-3-7(8)12-6/h2-4H,1H3,(H,9,10,11)/b5-4+.
What are the key properties of (E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid?
(E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid has a molecular weight of 238.72 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chlorothiophen-2-yl)prop-1-ene-1-sulfonic acid is sourced from PubChem (CID 87716239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).