(1R)-1-(3-methylphenyl)ethanesulfinate

C9H11O2S- — CID 156519254

IUPAC(1R)-1-(3-methylphenyl)ethanesulfinate
SMILESCc1cccc([C@@H](C)S(=O)[O-])c1
InChIInChI=1S/C9H12O2S/c1-7-4-3-5-9(6-7)8(2)12(10)11/h3-6,8H,1-2H3,(H,10,11)/p-1/t8-/m1/s1
InChIKeyJVHHYZHOJKECHE-MRVPVSSYSA-M
MW183.25 g/mol
LogP1.94
Rot. Bonds2

About (1R)-1-(3-methylphenyl)ethanesulfinate

(1R)-1-(3-methylphenyl)ethanesulfinate (PubChem CID 156519254) has the molecular formula C9H11O2S- and a molecular weight of 183.25 g/mol. Its IUPAC name is (1R)-1-(3-methylphenyl)ethanesulfinate.

Molecular Properties

Compound Name(1R)-1-(3-methylphenyl)ethanesulfinate
PubChem CID156519254
Molecular FormulaC9H11O2S-
Molecular Weight183.25 g/mol
Exact Mass183.05
IUPAC Name(1R)-1-(3-methylphenyl)ethanesulfinate
SMILESCc1cccc([C@@H](C)S(=O)[O-])c1
InChIInChI=1S/C9H12O2S/c1-7-4-3-5-9(6-7)8(2)12(10)11/h3-6,8H,1-2H3,(H,10,11)/p-1/t8-/m1/s1
InChIKeyJVHHYZHOJKECHE-MRVPVSSYSA-M
XLogP1.94
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.94
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

(1S)-1-(3-methylphenyl)ethanesulfinic acid
CID 156519062
CID 174660657
CID 174660657
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
(2S)-2-(3-methylphenyl)propanoate
CID 86312552
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
CID 142381961
CID 142381961
(2R)-2-(3-methylphenyl)propanal
CID 15372593
(2S)-2-(3-methylphenyl)propanal
CID 124547254
(R)-2-methyl-N-[1-(3-methylphenyl)ethyl]propane-2-sulfinamide
CID 140937180
sodium 2-(3-methylphenyl)propanoate
CID 23706698

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-methylphenyl)ethanesulfinate?
The IUPAC name of (1R)-1-(3-methylphenyl)ethanesulfinate (CID 156519254) is (1R)-1-(3-methylphenyl)ethanesulfinate.
What is the SMILES notation for (1R)-1-(3-methylphenyl)ethanesulfinate?
The canonical SMILES for (1R)-1-(3-methylphenyl)ethanesulfinate is Cc1cccc([C@@H](C)S(=O)[O-])c1.
What is the InChIKey of (1R)-1-(3-methylphenyl)ethanesulfinate?
The InChIKey is JVHHYZHOJKECHE-MRVPVSSYSA-M. The full InChI is InChI=1S/C9H12O2S/c1-7-4-3-5-9(6-7)8(2)12(10)11/h3-6,8H,1-2H3,(H,10,11)/p-1/t8-/m1/s1.
What are the key properties of (1R)-1-(3-methylphenyl)ethanesulfinate?
(1R)-1-(3-methylphenyl)ethanesulfinate has a molecular weight of 183.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-methylphenyl)ethanesulfinate is sourced from PubChem (CID 156519254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).