3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride

C13H10F2N2O4S2 — CID 142068702

IUPAC3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride
SMILESO=C(Nc1cccc(S(=O)F)c1)Nc1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C13H10F2N2O4S2/c14-22(19)11-5-1-3-9(7-11)16-13(18)17-10-4-2-6-12(8-10)23(15,20)21/h1-8H,(H2,16,17,18)
InChIKeyPAYWSYFKKHCPQH-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.98
Rot. Bonds4

About 3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride

3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride (PubChem CID 142068702) has the molecular formula C13H10F2N2O4S2 and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride
PubChem CID142068702
Molecular FormulaC13H10F2N2O4S2
Molecular Weight360.36 g/mol
Exact Mass360.01
IUPAC Name3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride
SMILESO=C(Nc1cccc(S(=O)F)c1)Nc1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C13H10F2N2O4S2/c14-22(19)11-5-1-3-9(7-11)16-13(18)17-10-4-2-6-12(8-10)23(15,20)21/h1-8H,(H2,16,17,18)
InChIKeyPAYWSYFKKHCPQH-UHFFFAOYSA-N
XLogP2.98
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-chloro-2-hydroxyphenyl)carbamoylamino]benzenesulfonyl fluoride
CID 118560117
4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride
CID 118560123
3-(methylcarbamoylamino)benzenesulfinic acid
CID 71133455
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)urea
CID 122150681
3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid
CID 108869199
1-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)urea
CID 110774767
1-(2-fluorophenyl)-3-[3-[(2-fluorophenyl)sulfamoyl]phenyl]urea
CID 4803235
1,3-bis[3-(4-ethylphenyl)sulfonylphenyl]urea
CID 175922236
3-[[3-(bromomethyl)phenyl]carbamoyl]benzenesulfonyl fluoride
CID 125468112
3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid
CID 108885439
3-(furan-2-ylcarbamoylamino)benzenesulfonic acid
CID 108868322
1-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-3-phenylurea
CID 9452295

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride?
The IUPAC name of 3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride (CID 142068702) is 3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride?
The canonical SMILES for 3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride is O=C(Nc1cccc(S(=O)F)c1)Nc1cccc(S(=O)(=O)F)c1.
What is the InChIKey of 3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride?
The InChIKey is PAYWSYFKKHCPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O4S2/c14-22(19)11-5-1-3-9(7-11)16-13(18)17-10-4-2-6-12(8-10)23(15,20)21/h1-8H,(H2,16,17,18).
What are the key properties of 3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride?
3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride has a molecular weight of 360.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorosulfinylphenyl)carbamoylamino]benzenesulfonyl fluoride is sourced from PubChem (CID 142068702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).