2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid

C9H10ClNO3S — CID 112540590

IUPAC2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid
SMILES[H]N=S(=O)(CC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO3S/c10-8-3-1-7(2-4-8)5-15(11,14)6-9(12)13/h1-4,11H,5-6H2,(H,12,13)
InChIKeyOVLMBILZCUWZRX-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.97
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid

2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid (PubChem CID 112540590) has the molecular formula C9H10ClNO3S and a molecular weight of 247.70 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid
PubChem CID112540590
Molecular FormulaC9H10ClNO3S
Molecular Weight247.70 g/mol
Exact Mass247.01
IUPAC Name2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid
SMILES[H]N=S(=O)(CC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO3S/c10-8-3-1-7(2-4-8)5-15(11,14)6-9(12)13/h1-4,11H,5-6H2,(H,12,13)
InChIKeyOVLMBILZCUWZRX-UHFFFAOYSA-N
XLogP1.97
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)methanesulfonic acid
CID 13354140
N'-(4-chlorobenzoyl)-4-(methylsulfonylmethyl)benzohydrazide
CID 9442397
(4-chlorophenyl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 18779913
(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753128
sodium (4-chlorophenyl)methanesulfonate
CID 23691083
1-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)phenyl]methylsulfonylmethyl]benzene
CID 141025901
2-[(4-chlorophenyl)methylsulfonyl]-N-ethylacetamide
CID 17225149
2-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 20983894
2-[(3,4-dichlorophenyl)methylsulfonyl]acetic acid
CID 25220591
3-(4-chlorophenyl)propanoic acid;guanidine
CID 69413371
2-[(4-aminophenyl)methylsulfonyl]acetic acid
CID 82177716
2-[2-[(4-chlorophenyl)methylsulfanylmethyl]phenyl]acetic acid
CID 114790026

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid (CID 112540590) is 2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid is [H]N=S(=O)(CC(=O)O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid?
The InChIKey is OVLMBILZCUWZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3S/c10-8-3-1-7(2-4-8)5-15(11,14)6-9(12)13/h1-4,11H,5-6H2,(H,12,13).
What are the key properties of 2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid?
2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid has a molecular weight of 247.70 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonimidoyl]acetic acid is sourced from PubChem (CID 112540590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).