sodium 5-bromo-4-chloro-2-methylbenzenesulfinate

C7H5BrClNaO2S — CID 165455997

IUPACsodium 5-bromo-4-chloro-2-methylbenzenesulfinate
SMILESCc1cc(Cl)c(Br)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C7H6BrClO2S.Na/c1-4-2-6(9)5(8)3-7(4)12(10)11;/h2-3H,1H3,(H,10,11);/q;+1/p-1
InChIKeyUATVXSITZZRGNX-UHFFFAOYSA-M
MW291.53 g/mol
LogP-0.35
Rot. Bonds1

About sodium 5-bromo-4-chloro-2-methylbenzenesulfinate

sodium 5-bromo-4-chloro-2-methylbenzenesulfinate (PubChem CID 165455997) has the molecular formula C7H5BrClNaO2S and a molecular weight of 291.53 g/mol. Its IUPAC name is sodium 5-bromo-4-chloro-2-methylbenzenesulfinate.

Molecular Properties

Compound Namesodium 5-bromo-4-chloro-2-methylbenzenesulfinate
PubChem CID165455997
Molecular FormulaC7H5BrClNaO2S
Molecular Weight291.53 g/mol
Exact Mass289.88
IUPAC Namesodium 5-bromo-4-chloro-2-methylbenzenesulfinate
SMILESCc1cc(Cl)c(Br)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C7H6BrClO2S.Na/c1-4-2-6(9)5(8)3-7(4)12(10)11;/h2-3H,1H3,(H,10,11);/q;+1/p-1
InChIKeyUATVXSITZZRGNX-UHFFFAOYSA-M
XLogP-0.35
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.53
LogP ≤ 5-0.35
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

5-Bromo-4-chloro-2-methylbenzene-1-sulfonyl chloride
CID 89310806
5-Bromo-4-chloro-2-methylbenzene-1-sulfonamide
CID 125462136
5-Bromo-4-chloro-2-methylbenzene-1-sulfonyl fluoride
CID 165459222
5-Bromo-4-chloro-2-methylbenzene-1-thiol
CID 71144595
5-bromo-4-chloro-N,N,2-trimethylbenzenesulfonamide
CID 146486633
3-Bromo-4-chloro-2-methylbenzenesulfonic acid
CID 154272990
3-Bromo-4-chloro-2-methylbenzenesulfonyl chloride
CID 171001871
5-Bromo-4-chloro-2-cyanobenzenesulfonyl chloride
CID 131030254
3-Bromo-2-chloro-6-methylbenzenesulfonamide
CID 131538709
5-Bromo-4-chloro-2-methylbenzenesulfinic acid
CID 165455998
5-bromo-N-(tert-butyl)-4-chloro-2-methylbenzenesulfonamide
CID 166594989
3-Bromo-2-chloro-6-methylbenzenesulfonyl chloride
CID 171001858

Frequently Asked Questions

What is the IUPAC name of sodium 5-bromo-4-chloro-2-methylbenzenesulfinate?
The IUPAC name of sodium 5-bromo-4-chloro-2-methylbenzenesulfinate (CID 165455997) is sodium 5-bromo-4-chloro-2-methylbenzenesulfinate.
What is the SMILES notation for sodium 5-bromo-4-chloro-2-methylbenzenesulfinate?
The canonical SMILES for sodium 5-bromo-4-chloro-2-methylbenzenesulfinate is Cc1cc(Cl)c(Br)cc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 5-bromo-4-chloro-2-methylbenzenesulfinate?
The InChIKey is UATVXSITZZRGNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6BrClO2S.Na/c1-4-2-6(9)5(8)3-7(4)12(10)11;/h2-3H,1H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 5-bromo-4-chloro-2-methylbenzenesulfinate?
sodium 5-bromo-4-chloro-2-methylbenzenesulfinate has a molecular weight of 291.53 g/mol, XLogP of -0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-bromo-4-chloro-2-methylbenzenesulfinate is sourced from PubChem (CID 165455997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).