1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid

C9H16O4S — CID 78010924

IUPAC1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid
SMILESCC1(C)OCC(CC2(S(=O)O)CC2)O1
InChIInChI=1S/C9H16O4S/c1-8(2)12-6-7(13-8)5-9(3-4-9)14(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyNJUDWXWEBGTGPN-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.28
Rot. Bonds3

About 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid

1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid (PubChem CID 78010924) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid.

Molecular Properties

Compound Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid
PubChem CID78010924
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid
SMILESCC1(C)OCC(CC2(S(=O)O)CC2)O1
InChIInChI=1S/C9H16O4S/c1-8(2)12-6-7(13-8)5-9(3-4-9)14(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyNJUDWXWEBGTGPN-UHFFFAOYSA-N
XLogP1.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfonic acid
CID 71616121
(4S)-4-[(1-iodocyclopropyl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 66849166
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]cyclopropane-1-sulfonyl bromide
CID 89253259
CID 59269279
CID 59269279
2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-2,4,4,5,5-pentamethyl-1,3-dioxolane
CID 137496015
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
(4R)-2,2-dimethyl-4-propyl-1,3-dioxolane
CID 59344944
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine
CID 23541087
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanesulfonic acid
CID 87931343
[(4S)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 23260647
(4R)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyltellanylmethyl]-2,2-dimethyl-1,3-dioxolane
CID 132519104

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid?
The IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid (CID 78010924) is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid.
What is the SMILES notation for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid?
The canonical SMILES for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid is CC1(C)OCC(CC2(S(=O)O)CC2)O1.
What is the InChIKey of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid?
The InChIKey is NJUDWXWEBGTGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-8(2)12-6-7(13-8)5-9(3-4-9)14(10)11/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid?
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid has a molecular weight of 220.29 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]cyclopropane-1-sulfinic acid is sourced from PubChem (CID 78010924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).