(2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate

C15H26O12S2 — CID 162005537

IUPAC(2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate
SMILESCCCCS(=O)(=O)OCC1COC(=O)O1.CCCS(=O)(=O)OCC1COC(=O)O1
InChIInChI=1S/C8H14O6S.C7H12O6S/c1-2-3-4-15(10,11)13-6-7-5-12-8(9)14-7;1-2-3-14(9,10)12-5-6-4-11-7(8)13-6/h7H,2-6H2,1H3;6H,2-5H2,1H3
InChIKeyYSTZHCCXGIAEHJ-UHFFFAOYSA-N
MW462.50 g/mol
LogP0.95
Rot. Bonds11

About (2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate

(2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate (PubChem CID 162005537) has the molecular formula C15H26O12S2 and a molecular weight of 462.50 g/mol. Its IUPAC name is (2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate
PubChem CID162005537
Molecular FormulaC15H26O12S2
Molecular Weight462.50 g/mol
Exact Mass462.09
IUPAC Name(2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate
SMILESCCCCS(=O)(=O)OCC1COC(=O)O1.CCCS(=O)(=O)OCC1COC(=O)O1
InChIInChI=1S/C8H14O6S.C7H12O6S/c1-2-3-4-15(10,11)13-6-7-5-12-8(9)14-7;1-2-3-14(9,10)12-5-6-4-11-7(8)13-6/h7H,2-6H2,1H3;6H,2-5H2,1H3
InChIKeyYSTZHCCXGIAEHJ-UHFFFAOYSA-N
XLogP0.95
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-O-(2-methoxycarbonyloxypropyl) 1-O-[(2-oxo-1,3-dioxolan-4-yl)methyl] butane-1,4-disulfonate
CID 139420621
hexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
CID 87125752
4-butyl-1,3-dioxolan-2-one
CID 162009451
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
(2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate
CID 66882543
4-(oxiran-2-ylmethoxymethyl)-1,3-dioxolan-2-one
CID 13170397
(2-oxo-1,3-dioxolan-4-yl)methyl 3-(butylamino)propanoate
CID 102112461
4-[(2-ethoxyphenoxy)methyl]-1,3-dioxolan-2-one
CID 171748740
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] pentanedioate
CID 59449201

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate?
The IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate (CID 162005537) is (2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate.
What is the SMILES notation for (2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate?
The canonical SMILES for (2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate is CCCCS(=O)(=O)OCC1COC(=O)O1.CCCS(=O)(=O)OCC1COC(=O)O1.
What is the InChIKey of (2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate?
The InChIKey is YSTZHCCXGIAEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S.C7H12O6S/c1-2-3-4-15(10,11)13-6-7-5-12-8(9)14-7;1-2-3-14(9,10)12-5-6-4-11-7(8)13-6/h7H,2-6H2,1H3;6H,2-5H2,1H3.
What are the key properties of (2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate?
(2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate has a molecular weight of 462.50 g/mol, XLogP of 0.95, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate is sourced from PubChem (CID 162005537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).