1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol

C11H13ClO5S — CID 65151134

IUPAC1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol
SMILESCS(=O)(=O)CCC(O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C11H13ClO5S/c1-18(14,15)3-2-9(13)7-4-8(12)11-10(5-7)16-6-17-11/h4-5,9,13H,2-3,6H2,1H3
InChIKeyPKXYGBGNLMHFKS-UHFFFAOYSA-N
MW292.74 g/mol
LogP1.54
Rot. Bonds4

About 1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol

1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol (PubChem CID 65151134) has the molecular formula C11H13ClO5S and a molecular weight of 292.74 g/mol. Its IUPAC name is 1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol
PubChem CID65151134
Molecular FormulaC11H13ClO5S
Molecular Weight292.74 g/mol
Exact Mass292.02
IUPAC Name1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol
SMILESCS(=O)(=O)CCC(O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C11H13ClO5S/c1-18(14,15)3-2-9(13)7-4-8(12)11-10(5-7)16-6-17-11/h4-5,9,13H,2-3,6H2,1H3
InChIKeyPKXYGBGNLMHFKS-UHFFFAOYSA-N
XLogP1.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
1-(7-chloro-1,3-benzodioxol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanol
CID 63895802
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)hexan-1-ol
CID 65151139
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
CID 62395424
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol?
The IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol (CID 65151134) is 1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol.
What is the SMILES notation for 1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol?
The canonical SMILES for 1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol is CS(=O)(=O)CCC(O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol?
The InChIKey is PKXYGBGNLMHFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5S/c1-18(14,15)3-2-9(13)7-4-8(12)11-10(5-7)16-6-17-11/h4-5,9,13H,2-3,6H2,1H3.
What are the key properties of 1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol?
1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol has a molecular weight of 292.74 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1,3-benzodioxol-5-yl)-3-methylsulfonylpropan-1-ol is sourced from PubChem (CID 65151134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).