1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate

C16H27ClNO3S- — CID 174816698

IUPAC1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate
SMILESC=Cc1ccccc1Cl.CN(C)CC(C)(C)CO.CS(=O)[O-]
InChIInChI=1S/C8H7Cl.C7H17NO.CH4O2S/c1-2-7-5-3-4-6-8(7)9;1-7(2,6-9)5-8(3)4;1-4(2)3/h2-6H,1H2;9H,5-6H2,1-4H3;1H3,(H,2,3)/p-1
InChIKeyGQDYBZWTEYRDON-UHFFFAOYSA-M
MW348.92 g/mol
LogP3.04
Rot. Bonds4

About 1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate

1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate (PubChem CID 174816698) has the molecular formula C16H27ClNO3S- and a molecular weight of 348.92 g/mol. Its IUPAC name is 1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate.

Molecular Properties

Compound Name1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate
PubChem CID174816698
Molecular FormulaC16H27ClNO3S-
Molecular Weight348.92 g/mol
Exact Mass348.14
IUPAC Name1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate
SMILESC=Cc1ccccc1Cl.CN(C)CC(C)(C)CO.CS(=O)[O-]
InChIInChI=1S/C8H7Cl.C7H17NO.CH4O2S/c1-2-7-5-3-4-6-8(7)9;1-7(2,6-9)5-8(3)4;1-4(2)3/h2-6H,1H2;9H,5-6H2,1-4H3;1H3,(H,2,3)/p-1
InChIKeyGQDYBZWTEYRDON-UHFFFAOYSA-M
XLogP3.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate?
The IUPAC name of 1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate (CID 174816698) is 1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate.
What is the SMILES notation for 1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate?
The canonical SMILES for 1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate is C=Cc1ccccc1Cl.CN(C)CC(C)(C)CO.CS(=O)[O-].
What is the InChIKey of 1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate?
The InChIKey is GQDYBZWTEYRDON-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7Cl.C7H17NO.CH4O2S/c1-2-7-5-3-4-6-8(7)9;1-7(2,6-9)5-8(3)4;1-4(2)3/h2-6H,1H2;9H,5-6H2,1-4H3;1H3,(H,2,3)/p-1.
What are the key properties of 1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate?
1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate has a molecular weight of 348.92 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-ethenylbenzene;3-(dimethylamino)-2,2-dimethylpropan-1-ol;methanesulfinate is sourced from PubChem (CID 174816698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).