3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride

C13H10ClFN2O4S — CID 118560117

IUPAC3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride
SMILESO=C(Nc1cccc(S(=O)(=O)F)c1)Nc1cc(Cl)ccc1O
InChIInChI=1S/C13H10ClFN2O4S/c14-8-4-5-12(18)11(6-8)17-13(19)16-9-2-1-3-10(7-9)22(15,20)21/h1-7,18H,(H2,16,17,19)
InChIKeyCMIIJVAKRIFODM-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.35
Rot. Bonds3

About 3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride

3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride (PubChem CID 118560117) has the molecular formula C13H10ClFN2O4S and a molecular weight of 344.75 g/mol. Its IUPAC name is 3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride
PubChem CID118560117
Molecular FormulaC13H10ClFN2O4S
Molecular Weight344.75 g/mol
Exact Mass344.00
IUPAC Name3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride
SMILESO=C(Nc1cccc(S(=O)(=O)F)c1)Nc1cc(Cl)ccc1O
InChIInChI=1S/C13H10ClFN2O4S/c14-8-4-5-12(18)11(6-8)17-13(19)16-9-2-1-3-10(7-9)22(15,20)21/h1-7,18H,(H2,16,17,19)
InChIKeyCMIIJVAKRIFODM-UHFFFAOYSA-N
XLogP3.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-hydroxyphenyl)-3-pyridin-4-ylurea
CID 108892711
1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]urea
CID 108894768
3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride
CID 142068702
1-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)urea
CID 110774767
1-(5-chloro-2-hydroxyphenyl)-3-(2-sulfanylphenyl)urea
CID 108886378
4-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfinic acid
CID 118560126
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyphenyl)urea
CID 108871538
1-(2,5-dichlorophenyl)-3-(3-formylphenyl)urea
CID 106912821
4-[(3-chlorophenyl)carbamoylamino]benzenesulfonic acid
CID 108869978
1-(3-chlorophenyl)-3-(2,4-difluorophenyl)urea
CID 898171
1-[5-chloro-2-(hydroxymethyl)phenyl]-3-(3-chlorophenyl)urea
CID 156854371
1-(2-fluorophenyl)-3-[3-[(2-fluorophenyl)sulfamoyl]phenyl]urea
CID 4803235

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride?
The IUPAC name of 3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride (CID 118560117) is 3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride?
The canonical SMILES for 3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride is O=C(Nc1cccc(S(=O)(=O)F)c1)Nc1cc(Cl)ccc1O.
What is the InChIKey of 3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride?
The InChIKey is CMIIJVAKRIFODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O4S/c14-8-4-5-12(18)11(6-8)17-13(19)16-9-2-1-3-10(7-9)22(15,20)21/h1-7,18H,(H2,16,17,19).
What are the key properties of 3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride?
3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride has a molecular weight of 344.75 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride is sourced from PubChem (CID 118560117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).