(3-carbamoyl-4-chlorophenyl) methanesulfonate

C8H8ClNO4S — CID 57422903

IUPAC(3-carbamoyl-4-chlorophenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(Cl)c(C(N)=O)c1
InChIInChI=1S/C8H8ClNO4S/c1-15(12,13)14-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H2,10,11)
InChIKeyLIFUJTZSBPCYQA-UHFFFAOYSA-N
MW249.67 g/mol
LogP0.78
Rot. Bonds3

About (3-carbamoyl-4-chlorophenyl) methanesulfonate

(3-carbamoyl-4-chlorophenyl) methanesulfonate (PubChem CID 57422903) has the molecular formula C8H8ClNO4S and a molecular weight of 249.67 g/mol. Its IUPAC name is (3-carbamoyl-4-chlorophenyl) methanesulfonate.

Molecular Properties

Compound Name(3-carbamoyl-4-chlorophenyl) methanesulfonate
PubChem CID57422903
Molecular FormulaC8H8ClNO4S
Molecular Weight249.67 g/mol
Exact Mass248.99
IUPAC Name(3-carbamoyl-4-chlorophenyl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(Cl)c(C(N)=O)c1
InChIInChI=1S/C8H8ClNO4S/c1-15(12,13)14-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H2,10,11)
InChIKeyLIFUJTZSBPCYQA-UHFFFAOYSA-N
XLogP0.78
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.67
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
[4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate
CID 124928407
5-(azetidin-3-yloxy)-2-chlorobenzamide
CID 166747260
2-chloro-5-hydroxybenzamide
CID 57422942
2-chloro-5-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 35546601
[2-(acetyloxymethyl)-4-methylsulfonyloxyphenyl]methyl acetate
CID 137358044
(3-carbamoyl-4-chlorophenyl)methanesulfonic acid
CID 159734551
(3,4-difluorophenyl) methanesulfonate
CID 42634857
5-butan-2-yl-2-chlorobenzamide
CID 129129656
(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
CID 13050560
[3-(4-fluorobenzoyl)-4-[2-(4-fluorobenzoyl)-4-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 10415937
2-chloro-4-(4-methoxyphenyl)benzamide
CID 23360610

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-4-chlorophenyl) methanesulfonate?
The IUPAC name of (3-carbamoyl-4-chlorophenyl) methanesulfonate (CID 57422903) is (3-carbamoyl-4-chlorophenyl) methanesulfonate.
What is the SMILES notation for (3-carbamoyl-4-chlorophenyl) methanesulfonate?
The canonical SMILES for (3-carbamoyl-4-chlorophenyl) methanesulfonate is CS(=O)(=O)Oc1ccc(Cl)c(C(N)=O)c1.
What is the InChIKey of (3-carbamoyl-4-chlorophenyl) methanesulfonate?
The InChIKey is LIFUJTZSBPCYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO4S/c1-15(12,13)14-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H2,10,11).
What are the key properties of (3-carbamoyl-4-chlorophenyl) methanesulfonate?
(3-carbamoyl-4-chlorophenyl) methanesulfonate has a molecular weight of 249.67 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-4-chlorophenyl) methanesulfonate is sourced from PubChem (CID 57422903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).