2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid

C10H12ClNO3S — CID 112540592

IUPAC2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid
SMILESCN=S(=O)(CC(=O)O)Cc1cccc(Cl)c1
InChIInChI=1S/C10H12ClNO3S/c1-12-16(15,7-10(13)14)6-8-3-2-4-9(11)5-8/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyUTTLGEFVEGIKMQ-UHFFFAOYSA-N
MW261.73 g/mol
LogP2.02
Rot. Bonds4

About 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid

2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid (PubChem CID 112540592) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid.

Molecular Properties

Compound Name2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid
PubChem CID112540592
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid
SMILESCN=S(=O)(CC(=O)O)Cc1cccc(Cl)c1
InChIInChI=1S/C10H12ClNO3S/c1-12-16(15,7-10(13)14)6-8-3-2-4-9(11)5-8/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyUTTLGEFVEGIKMQ-UHFFFAOYSA-N
XLogP2.02
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid
CID 112540597
2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile
CID 112540664
2-[(3-chlorophenyl)methylsulfonyl]-N-methylacetamide
CID 47162178
(3-chlorophenyl)methanesulfonyl chloride
CID 2757802
2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid
CID 43440403
N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide
CID 47155845
2-[(3-chlorophenyl)methylsulfonyl]-N-phenyl-N-propan-2-ylacetamide
CID 55703716
acetic acid;(3-chlorophenyl)methanamine
CID 174881740
N-chloro-1-(3-chlorophenyl)methanesulfonamide
CID 133063629
1-(3-chlorophenyl)propan-2-one
CID 2734097
4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid
CID 43323776
3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266

Frequently Asked Questions

What is the IUPAC name of 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid?
The IUPAC name of 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid (CID 112540592) is 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid.
What is the SMILES notation for 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid?
The canonical SMILES for 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid is CN=S(=O)(CC(=O)O)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid?
The InChIKey is UTTLGEFVEGIKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-12-16(15,7-10(13)14)6-8-3-2-4-9(11)5-8/h2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid?
2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid has a molecular weight of 261.73 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid is sourced from PubChem (CID 112540592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).