(2-fluoro-6-propylphenyl)methanesulfinate

C10H12FO2S- — CID 174512051

IUPAC(2-fluoro-6-propylphenyl)methanesulfinate
SMILESCCCc1cccc(F)c1CS(=O)[O-]
InChIInChI=1S/C10H13FO2S/c1-2-4-8-5-3-6-10(11)9(8)7-14(12)13/h3,5-6H,2,4,7H2,1H3,(H,12,13)/p-1
InChIKeyLBBSJIBBQIRUNK-UHFFFAOYSA-M
MW215.27 g/mol
LogP2.16
Rot. Bonds4

About (2-fluoro-6-propylphenyl)methanesulfinate

(2-fluoro-6-propylphenyl)methanesulfinate (PubChem CID 174512051) has the molecular formula C10H12FO2S- and a molecular weight of 215.27 g/mol. Its IUPAC name is (2-fluoro-6-propylphenyl)methanesulfinate.

Molecular Properties

Compound Name(2-fluoro-6-propylphenyl)methanesulfinate
PubChem CID174512051
Molecular FormulaC10H12FO2S-
Molecular Weight215.27 g/mol
Exact Mass215.05
IUPAC Name(2-fluoro-6-propylphenyl)methanesulfinate
SMILESCCCc1cccc(F)c1CS(=O)[O-]
InChIInChI=1S/C10H13FO2S/c1-2-4-8-5-3-6-10(11)9(8)7-14(12)13/h3,5-6H,2,4,7H2,1H3,(H,12,13)/p-1
InChIKeyLBBSJIBBQIRUNK-UHFFFAOYSA-M
XLogP2.16
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 160803924
CID 160803924
1-fluoro-5-propylnaphthalene
CID 143275008
1-fluoro-2,3-dioctylbenzene
CID 67729666
sodium 2-propylbenzenesulfinate
CID 23668103
1-fluoro-2-(2-propylphenyl)benzene
CID 154059621
2-fluoro-1-methyl-3-propylbenzene
CID 54557935
1-ethyl-2,3-difluorobenzene;methanamine
CID 143205868
2-(2-fluoro-3-methylphenyl)ethanesulfinate
CID 67547054
[2-(hydroxymethyl)-3-propylphenyl]methanol
CID 118644202
(2-fluoro-3-propylphenyl)methanamine
CID 139576799
1,2-difluoro-3-propylbenzene;ethane;1-ethyl-2,4-difluorobenzene
CID 143637144
1-ethyl-3-fluoro-2-methylbenzene
CID 18711825

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-6-propylphenyl)methanesulfinate?
The IUPAC name of (2-fluoro-6-propylphenyl)methanesulfinate (CID 174512051) is (2-fluoro-6-propylphenyl)methanesulfinate.
What is the SMILES notation for (2-fluoro-6-propylphenyl)methanesulfinate?
The canonical SMILES for (2-fluoro-6-propylphenyl)methanesulfinate is CCCc1cccc(F)c1CS(=O)[O-].
What is the InChIKey of (2-fluoro-6-propylphenyl)methanesulfinate?
The InChIKey is LBBSJIBBQIRUNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13FO2S/c1-2-4-8-5-3-6-10(11)9(8)7-14(12)13/h3,5-6H,2,4,7H2,1H3,(H,12,13)/p-1.
What are the key properties of (2-fluoro-6-propylphenyl)methanesulfinate?
(2-fluoro-6-propylphenyl)methanesulfinate has a molecular weight of 215.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-6-propylphenyl)methanesulfinate is sourced from PubChem (CID 174512051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).