benzenesulfonylbenzene;formonitrile

C13H11NO2S — CID 174749173

IUPACbenzenesulfonylbenzene;formonitrile
SMILESC#N.O=S(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10O2S.CHN/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2/h1-10H;1H
InChIKeyNCLQGTCHDNTQIP-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.66
Rot. Bonds2

About benzenesulfonylbenzene;formonitrile

benzenesulfonylbenzene;formonitrile (PubChem CID 174749173) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is benzenesulfonylbenzene;formonitrile.

Molecular Properties

Compound Namebenzenesulfonylbenzene;formonitrile
PubChem CID174749173
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Namebenzenesulfonylbenzene;formonitrile
SMILESC#N.O=S(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10O2S.CHN/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2/h1-10H;1H
InChIKeyNCLQGTCHDNTQIP-UHFFFAOYSA-N
XLogP2.66
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
benzenesulfonylbenzene;oxalic acid
CID 67897674
benzenesulfonylbenzene;ethane;methanol
CID 123145310
azanylidyneazanium;benzenesulfonylbenzene;tetrafluoroborate
CID 88812164
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
1,2-bis(benzenesulfonyl)benzene
CID 19980733
4-(benzenesulfonyl)benzenesulfonyl bromide
CID 22438381
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
benzene;benzenesulfonylbenzene;ethane;methoxymethane;methylsulfonylmethane
CID 157418553
1-(benzenesulfonyl)-4-[4-[4-[4-(benzenesulfonyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 175665287
3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine
CID 71416027
benzenesulfonylbenzene;thiolane 1,1-dioxide
CID 70469989

Frequently Asked Questions

What is the IUPAC name of benzenesulfonylbenzene;formonitrile?
The IUPAC name of benzenesulfonylbenzene;formonitrile (CID 174749173) is benzenesulfonylbenzene;formonitrile.
What is the SMILES notation for benzenesulfonylbenzene;formonitrile?
The canonical SMILES for benzenesulfonylbenzene;formonitrile is C#N.O=S(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzenesulfonylbenzene;formonitrile?
The InChIKey is NCLQGTCHDNTQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S.CHN/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2/h1-10H;1H.
What are the key properties of benzenesulfonylbenzene;formonitrile?
benzenesulfonylbenzene;formonitrile has a molecular weight of 245.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonylbenzene;formonitrile is sourced from PubChem (CID 174749173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).