3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride

C11H13ClO4S2 — CID 57221879

IUPAC3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride
SMILESCC(S)(CCS(=O)(=O)Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H13ClO4S2/c1-11(17,4-5-18(12,13)14)8-2-3-9-10(6-8)16-7-15-9/h2-3,6,17H,4-5,7H2,1H3
InChIKeyNMOVKIHKBDGSFC-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.52
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride

3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride (PubChem CID 57221879) has the molecular formula C11H13ClO4S2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride
PubChem CID57221879
Molecular FormulaC11H13ClO4S2
Molecular Weight308.81 g/mol
Exact Mass307.99
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride
SMILESCC(S)(CCS(=O)(=O)Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H13ClO4S2/c1-11(17,4-5-18(12,13)14)8-2-3-9-10(6-8)16-7-15-9/h2-3,6,17H,4-5,7H2,1H3
InChIKeyNMOVKIHKBDGSFC-UHFFFAOYSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride (CID 57221879) is 3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride is CC(S)(CCS(=O)(=O)Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride?
The InChIKey is NMOVKIHKBDGSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4S2/c1-11(17,4-5-18(12,13)14)8-2-3-9-10(6-8)16-7-15-9/h2-3,6,17H,4-5,7H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride?
3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride has a molecular weight of 308.81 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-sulfanylbutane-1-sulfonyl chloride is sourced from PubChem (CID 57221879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).