thiophen-3-yl pentane-1-sulfonate

C9H14O3S2 — CID 57118386

IUPACthiophen-3-yl pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)Oc1ccsc1
InChIInChI=1S/C9H14O3S2/c1-2-3-4-7-14(10,11)12-9-5-6-13-8-9/h5-6,8H,2-4,7H2,1H3
InChIKeyUGVPUAMFRMGXRP-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.65
Rot. Bonds6

About thiophen-3-yl pentane-1-sulfonate

thiophen-3-yl pentane-1-sulfonate (PubChem CID 57118386) has the molecular formula C9H14O3S2 and a molecular weight of 234.34 g/mol. Its IUPAC name is thiophen-3-yl pentane-1-sulfonate.

Molecular Properties

Compound Namethiophen-3-yl pentane-1-sulfonate
PubChem CID57118386
Molecular FormulaC9H14O3S2
Molecular Weight234.34 g/mol
Exact Mass234.04
IUPAC Namethiophen-3-yl pentane-1-sulfonate
SMILESCCCCCS(=O)(=O)Oc1ccsc1
InChIInChI=1S/C9H14O3S2/c1-2-3-4-7-14(10,11)12-9-5-6-13-8-9/h5-6,8H,2-4,7H2,1H3
InChIKeyUGVPUAMFRMGXRP-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.65
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

(4-methylphenyl) decane-1-sulfonate
CID 87380183
phenyl dodecane-1-sulfonate;titanium
CID 174899934
ethyl thiophen-3-yl sulfate
CID 135236003
phenylsulfanylbenzene;(4-phenylsulfanylphenyl) octane-1-sulfonate
CID 87453116
(4-butylphenyl) 4-methylsulfonylbutane-1-sulfonate
CID 166272015
(3-hydroxy-5-methylphenyl) pentadecane-1-sulfonate
CID 101326896
[3,5-bis(phenoxymethyl)phenyl] hexadecane-1-sulfonate
CID 101019941
[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] octane-1-sulfonate
CID 19763206
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479
[3,5-bis(bromomethyl)phenyl] hexadecane-1-sulfonate
CID 10951922
6-thiophen-3-yloxyhexane-1-sulfonic acid
CID 87451736
[4-[4-decylsulfonyloxy-2-(4-hydroxyphenyl)phenyl]sulfonyl-3-(4-hydroxyphenyl)phenyl] decane-1-sulfonate
CID 54398091

Frequently Asked Questions

What is the IUPAC name of thiophen-3-yl pentane-1-sulfonate?
The IUPAC name of thiophen-3-yl pentane-1-sulfonate (CID 57118386) is thiophen-3-yl pentane-1-sulfonate.
What is the SMILES notation for thiophen-3-yl pentane-1-sulfonate?
The canonical SMILES for thiophen-3-yl pentane-1-sulfonate is CCCCCS(=O)(=O)Oc1ccsc1.
What is the InChIKey of thiophen-3-yl pentane-1-sulfonate?
The InChIKey is UGVPUAMFRMGXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S2/c1-2-3-4-7-14(10,11)12-9-5-6-13-8-9/h5-6,8H,2-4,7H2,1H3.
What are the key properties of thiophen-3-yl pentane-1-sulfonate?
thiophen-3-yl pentane-1-sulfonate has a molecular weight of 234.34 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-yl pentane-1-sulfonate is sourced from PubChem (CID 57118386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).