2-chloro-5-methylsulfonylbenzaldehyde

C8H7ClO3S — CID 117275466

IUPAC2-chloro-5-methylsulfonylbenzaldehyde
SMILESCS(=O)(=O)c1ccc(Cl)c(C=O)c1
InChIInChI=1S/C8H7ClO3S/c1-13(11,12)7-2-3-8(9)6(4-7)5-10/h2-5H,1H3
InChIKeyCWCANEMLZHREIC-UHFFFAOYSA-N
MW218.66 g/mol
LogP1.56
Rot. Bonds2

About 2-chloro-5-methylsulfonylbenzaldehyde

2-chloro-5-methylsulfonylbenzaldehyde (PubChem CID 117275466) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is 2-chloro-5-methylsulfonylbenzaldehyde.

Molecular Properties

Compound Name2-chloro-5-methylsulfonylbenzaldehyde
PubChem CID117275466
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Name2-chloro-5-methylsulfonylbenzaldehyde
SMILESCS(=O)(=O)c1ccc(Cl)c(C=O)c1
InChIInChI=1S/C8H7ClO3S/c1-13(11,12)7-2-3-8(9)6(4-7)5-10/h2-5H,1H3
InChIKeyCWCANEMLZHREIC-UHFFFAOYSA-N
XLogP1.56
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-methylsulfonyl-2-nitrosobenzene
CID 174894996
2-(diethylamino)-5-methylsulfonylbenzaldehyde
CID 143239064
4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde
CID 51342018
5-tert-butyl-2-chlorobenzaldehyde
CID 50997855
5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde
CID 143013427
(4-chloro-3-formylphenyl)methyl nitrate
CID 173163877
(E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid
CID 91755266
1-ethyl-4-methylsulfonyl-2-[(Z)-prop-1-enyl]benzene
CID 142804852
1-(2-chloro-5-methylsulfonylphenyl)propan-2-one
CID 117369319
5-methylsulfonyl-2-(1,3-thiazol-2-yl)benzaldehyde
CID 143013442
2-chloro-5-propan-2-ylbenzaldehyde;methanamine
CID 168894459
1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
CID 514866

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfonylbenzaldehyde?
The IUPAC name of 2-chloro-5-methylsulfonylbenzaldehyde (CID 117275466) is 2-chloro-5-methylsulfonylbenzaldehyde.
What is the SMILES notation for 2-chloro-5-methylsulfonylbenzaldehyde?
The canonical SMILES for 2-chloro-5-methylsulfonylbenzaldehyde is CS(=O)(=O)c1ccc(Cl)c(C=O)c1.
What is the InChIKey of 2-chloro-5-methylsulfonylbenzaldehyde?
The InChIKey is CWCANEMLZHREIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S/c1-13(11,12)7-2-3-8(9)6(4-7)5-10/h2-5H,1H3.
What are the key properties of 2-chloro-5-methylsulfonylbenzaldehyde?
2-chloro-5-methylsulfonylbenzaldehyde has a molecular weight of 218.66 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfonylbenzaldehyde is sourced from PubChem (CID 117275466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).