1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene

C39H30F6O9S3 — CID 159310106

IUPAC1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene
SMILESO=S(=O)(c1ccccc1)c1ccc(OC(F)F)cc1.O=S(=O)(c1ccccc1)c1cccc(OC(F)F)c1.O=S(=O)(c1ccccc1)c1ccccc1OC(F)F
InChIInChI=1S/3C13H10F2O3S/c14-13(15)18-10-5-4-8-12(9-10)19(16,17)11-6-2-1-3-7-11;14-13(15)18-11-8-4-5-9-12(11)19(16,17)10-6-2-1-3-7-10;14-13(15)18-10-6-8-12(9-7-10)19(16,17)11-4-2-1-3-5-11/h3*1-9,13H
InChIKeyLCKRIMDRMZRQMJ-UHFFFAOYSA-N
MW852.85 g/mol
LogP9.36
Rot. Bonds12

About 1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene

1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene (PubChem CID 159310106) has the molecular formula C39H30F6O9S3 and a molecular weight of 852.85 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene
PubChem CID159310106
Molecular FormulaC39H30F6O9S3
Molecular Weight852.85 g/mol
Exact Mass852.10
IUPAC Name1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene
SMILESO=S(=O)(c1ccccc1)c1ccc(OC(F)F)cc1.O=S(=O)(c1ccccc1)c1cccc(OC(F)F)c1.O=S(=O)(c1ccccc1)c1ccccc1OC(F)F
InChIInChI=1S/3C13H10F2O3S/c14-13(15)18-10-5-4-8-12(9-10)19(16,17)11-6-2-1-3-7-11;14-13(15)18-11-8-4-5-9-12(11)19(16,17)10-6-2-1-3-7-10;14-13(15)18-10-6-8-12(9-7-10)19(16,17)11-4-2-1-3-5-11/h3*1-9,13H
InChIKeyLCKRIMDRMZRQMJ-UHFFFAOYSA-N
XLogP9.36
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.85
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene?
The IUPAC name of 1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene (CID 159310106) is 1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene?
The canonical SMILES for 1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene is O=S(=O)(c1ccccc1)c1ccc(OC(F)F)cc1.O=S(=O)(c1ccccc1)c1cccc(OC(F)F)c1.O=S(=O)(c1ccccc1)c1ccccc1OC(F)F.
What is the InChIKey of 1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene?
The InChIKey is LCKRIMDRMZRQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H10F2O3S/c14-13(15)18-10-5-4-8-12(9-10)19(16,17)11-6-2-1-3-7-11;14-13(15)18-11-8-4-5-9-12(11)19(16,17)10-6-2-1-3-7-10;14-13(15)18-10-6-8-12(9-7-10)19(16,17)11-4-2-1-3-5-11/h3*1-9,13H.
What are the key properties of 1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene?
1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene has a molecular weight of 852.85 g/mol, XLogP of 9.36, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(difluoromethoxy)benzene;1-(benzenesulfonyl)-3-(difluoromethoxy)benzene;1-(benzenesulfonyl)-4-(difluoromethoxy)benzene is sourced from PubChem (CID 159310106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).