(3-bromo-2-methylphenyl)methanesulfinate

C8H8BrO2S- — CID 174525982

IUPAC(3-bromo-2-methylphenyl)methanesulfinate
SMILESCc1c(Br)cccc1CS(=O)[O-]
InChIInChI=1S/C8H9BrO2S/c1-6-7(5-12(10)11)3-2-4-8(6)9/h2-4H,5H2,1H3,(H,10,11)/p-1
InChIKeyFBHGYINHHUMFEP-UHFFFAOYSA-M
MW248.12 g/mol
LogP2.14
Rot. Bonds2

About (3-bromo-2-methylphenyl)methanesulfinate

(3-bromo-2-methylphenyl)methanesulfinate (PubChem CID 174525982) has the molecular formula C8H8BrO2S- and a molecular weight of 248.12 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)methanesulfinate.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)methanesulfinate
PubChem CID174525982
Molecular FormulaC8H8BrO2S-
Molecular Weight248.12 g/mol
Exact Mass246.94
IUPAC Name(3-bromo-2-methylphenyl)methanesulfinate
SMILESCc1c(Br)cccc1CS(=O)[O-]
InChIInChI=1S/C8H9BrO2S/c1-6-7(5-12(10)11)3-2-4-8(6)9/h2-4H,5H2,1H3,(H,10,11)/p-1
InChIKeyFBHGYINHHUMFEP-UHFFFAOYSA-M
XLogP2.14
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 52.14
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

1-(3-bromo-2-methylphenyl)propan-2-one
CID 83709858
1-bromo-2-methyl-3-propylbenzene
CID 143344358
1-bromo-3-(isocyanatomethyl)-2-methylbenzene
CID 117324681
1-bromo-3-(3-ethylpentan-3-ylsulfonylmethyl)-2-methylbenzene
CID 100640924
1-bromo-2-methyl-3-(propoxymethyl)benzene
CID 70271929
1-bromo-3-(isothiocyanatomethyl)-2-methylbenzene
CID 130065350
3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide
CID 84592426
5-(3-bromo-2-methylphenyl)pentan-2-amine
CID 83926001
4-(3-bromo-2-methylphenyl)butane-1,2-diol
CID 83926043
1-bromo-5-[(sulfinatoamino)methyl]naphthalene
CID 67383098
sodium (2-nitrophenyl)methanesulfinate
CID 165455287
(2-amino-6-methylphenyl)methanesulfinate
CID 89243020

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)methanesulfinate?
The IUPAC name of (3-bromo-2-methylphenyl)methanesulfinate (CID 174525982) is (3-bromo-2-methylphenyl)methanesulfinate.
What is the SMILES notation for (3-bromo-2-methylphenyl)methanesulfinate?
The canonical SMILES for (3-bromo-2-methylphenyl)methanesulfinate is Cc1c(Br)cccc1CS(=O)[O-].
What is the InChIKey of (3-bromo-2-methylphenyl)methanesulfinate?
The InChIKey is FBHGYINHHUMFEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9BrO2S/c1-6-7(5-12(10)11)3-2-4-8(6)9/h2-4H,5H2,1H3,(H,10,11)/p-1.
What are the key properties of (3-bromo-2-methylphenyl)methanesulfinate?
(3-bromo-2-methylphenyl)methanesulfinate has a molecular weight of 248.12 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)methanesulfinate is sourced from PubChem (CID 174525982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).