3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid

C30H18F5NO5S — CID 58876500

IUPAC3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid
SMILESCc1ccc(-c2cccc(Oc3ccc(C(=C(F)F)C(F)(F)F)cc3)c2C#N)cc1C(=O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C30H18F5NO5S/c1-17-8-9-19(15-24(17)28(37)20-4-2-5-22(14-20)42(38,39)40)23-6-3-7-26(25(23)16-36)41-21-12-10-18(11-13-21)27(29(31)32)30(33,34)35/h2-15H,1H3,(H,38,39,40)
InChIKeySRVZLYJTGYIUNL-UHFFFAOYSA-N
MW599.53 g/mol
LogP7.97
Rot. Bonds7

About 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid

3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid (PubChem CID 58876500) has the molecular formula C30H18F5NO5S and a molecular weight of 599.53 g/mol. Its IUPAC name is 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid
PubChem CID58876500
Molecular FormulaC30H18F5NO5S
Molecular Weight599.53 g/mol
Exact Mass599.08
IUPAC Name3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid
SMILESCc1ccc(-c2cccc(Oc3ccc(C(=C(F)F)C(F)(F)F)cc3)c2C#N)cc1C(=O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C30H18F5NO5S/c1-17-8-9-19(15-24(17)28(37)20-4-2-5-22(14-20)42(38,39)40)23-6-3-7-26(25(23)16-36)41-21-12-10-18(11-13-21)27(29(31)32)30(33,34)35/h2-15H,1H3,(H,38,39,40)
InChIKeySRVZLYJTGYIUNL-UHFFFAOYSA-N
XLogP7.97
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.53
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid?
The IUPAC name of 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid (CID 58876500) is 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid?
The canonical SMILES for 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid is Cc1ccc(-c2cccc(Oc3ccc(C(=C(F)F)C(F)(F)F)cc3)c2C#N)cc1C(=O)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid?
The InChIKey is SRVZLYJTGYIUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F5NO5S/c1-17-8-9-19(15-24(17)28(37)20-4-2-5-22(14-20)42(38,39)40)23-6-3-7-26(25(23)16-36)41-21-12-10-18(11-13-21)27(29(31)32)30(33,34)35/h2-15H,1H3,(H,38,39,40).
What are the key properties of 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid?
3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid has a molecular weight of 599.53 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-cyano-3-[4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid is sourced from PubChem (CID 58876500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).