(2-carbonochloridoylphenyl)methanesulfinate

C8H6ClO3S- — CID 175248926

IUPAC(2-carbonochloridoylphenyl)methanesulfinate
SMILESO=C(Cl)c1ccccc1CS(=O)[O-]
InChIInChI=1S/C8H7ClO3S/c9-8(10)7-4-2-1-3-6(7)5-13(11)12/h1-4H,5H2,(H,11,12)/p-1
InChIKeySVVQYXWSMPEALB-UHFFFAOYSA-M
MW217.65 g/mol
LogP1.44
Rot. Bonds3

About (2-carbonochloridoylphenyl)methanesulfinate

(2-carbonochloridoylphenyl)methanesulfinate (PubChem CID 175248926) has the molecular formula C8H6ClO3S- and a molecular weight of 217.65 g/mol. Its IUPAC name is (2-carbonochloridoylphenyl)methanesulfinate.

Molecular Properties

Compound Name(2-carbonochloridoylphenyl)methanesulfinate
PubChem CID175248926
Molecular FormulaC8H6ClO3S-
Molecular Weight217.65 g/mol
Exact Mass216.97
IUPAC Name(2-carbonochloridoylphenyl)methanesulfinate
SMILESO=C(Cl)c1ccccc1CS(=O)[O-]
InChIInChI=1S/C8H7ClO3S/c9-8(10)7-4-2-1-3-6(7)5-13(11)12/h1-4H,5H2,(H,11,12)/p-1
InChIKeySVVQYXWSMPEALB-UHFFFAOYSA-M
XLogP1.44
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-carboxyphenyl)methanesulfinate
CID 57244136
2-(aminomethyl)benzoyl chloride
CID 82503183
2-(iodomethyl)benzoyl chloride
CID 89345303
2-(fluoromethyl)benzoyl chloride;dihydrochloride
CID 141117669
3-(2-carbonochloridoylphenyl)propanoic acid
CID 45081979
(2-bromo-5-carbonochloridoyl-4-methylphenyl)methanesulfinate
CID 174420686
[4-(2-chloro-2-oxoethyl)phenyl]methanesulfinate
CID 155023750
2-(methylsulfonylmethyl)benzoyl chloride
CID 154112793
[5-carbonochloridoyl-4-ethyl-2-(3-methylbut-2-en-2-yl)phenyl]methanesulfinate
CID 174328166
benzene-1,2-dicarbonyl chloride;thiohypochlorous acid
CID 172771249
2-[[4-(2-chloro-2-oxoethyl)phenoxy]methyl]benzoyl chloride
CID 58986826
2-(azidomethyl)benzoyl chloride
CID 11171565

Frequently Asked Questions

What is the IUPAC name of (2-carbonochloridoylphenyl)methanesulfinate?
The IUPAC name of (2-carbonochloridoylphenyl)methanesulfinate (CID 175248926) is (2-carbonochloridoylphenyl)methanesulfinate.
What is the SMILES notation for (2-carbonochloridoylphenyl)methanesulfinate?
The canonical SMILES for (2-carbonochloridoylphenyl)methanesulfinate is O=C(Cl)c1ccccc1CS(=O)[O-].
What is the InChIKey of (2-carbonochloridoylphenyl)methanesulfinate?
The InChIKey is SVVQYXWSMPEALB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7ClO3S/c9-8(10)7-4-2-1-3-6(7)5-13(11)12/h1-4H,5H2,(H,11,12)/p-1.
What are the key properties of (2-carbonochloridoylphenyl)methanesulfinate?
(2-carbonochloridoylphenyl)methanesulfinate has a molecular weight of 217.65 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbonochloridoylphenyl)methanesulfinate is sourced from PubChem (CID 175248926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).