butyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate

C11H15ClO3S2 — CID 71424726

IUPACbutyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate
SMILESCCCCOS(=O)(=O)C(C)=Cc1ccc(Cl)s1
InChIInChI=1S/C11H15ClO3S2/c1-3-4-7-15-17(13,14)9(2)8-10-5-6-11(12)16-10/h5-6,8H,3-4,7H2,1-2H3
InChIKeyPBTFIAAWPOKRDB-UHFFFAOYSA-N
MW294.82 g/mol
LogP3.91
Rot. Bonds6

About butyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate

butyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate (PubChem CID 71424726) has the molecular formula C11H15ClO3S2 and a molecular weight of 294.82 g/mol. Its IUPAC name is butyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate.

Molecular Properties

Compound Namebutyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate
PubChem CID71424726
Molecular FormulaC11H15ClO3S2
Molecular Weight294.82 g/mol
Exact Mass294.02
IUPAC Namebutyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate
SMILESCCCCOS(=O)(=O)C(C)=Cc1ccc(Cl)s1
InChIInChI=1S/C11H15ClO3S2/c1-3-4-7-15-17(13,14)9(2)8-10-5-6-11(12)16-10/h5-6,8H,3-4,7H2,1-2H3
InChIKeyPBTFIAAWPOKRDB-UHFFFAOYSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(3-chloro-2-methylprop-1-enyl)thiophene
CID 79322929
2-(5-chlorothiophen-2-yl)ethenesulfonyl chloride;tetrabutylazanium;iodide
CID 161325967
methyl 2-acetamido-3-(5-chlorothiophen-2-yl)prop-2-enoate
CID 131851535
butyl (2S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 91192672
2-(5-chlorothiophen-2-yl)ethenesulfonic acid
CID 54555369
5-chlorothiophene-2-carbaldehyde;ethane
CID 142192708
5-chloro-N-heptylthiophene-2-sulfonamide
CID 19681281
ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate
CID 69186423
N-[1-(5-chlorothiophen-2-yl)ethylideneamino]pentanamide
CID 4604859
1-chlorosulfonyloxybutane
CID 13310121
2-chloro-5-(2-methylsulfanyl-2-methylsulfinylethenyl)thiophene
CID 86628502
N-(2-butoxyethyl)-2-(5-chlorothiophen-2-yl)ethanamine
CID 106046388

Frequently Asked Questions

What is the IUPAC name of butyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate?
The IUPAC name of butyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate (CID 71424726) is butyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate.
What is the SMILES notation for butyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate?
The canonical SMILES for butyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate is CCCCOS(=O)(=O)C(C)=Cc1ccc(Cl)s1.
What is the InChIKey of butyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate?
The InChIKey is PBTFIAAWPOKRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO3S2/c1-3-4-7-15-17(13,14)9(2)8-10-5-6-11(12)16-10/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of butyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate?
butyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate has a molecular weight of 294.82 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(5-chlorothiophen-2-yl)prop-1-ene-2-sulfonate is sourced from PubChem (CID 71424726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).