CID 134972832

C32H21F6O2S4+ — CID 134972832

IUPAC—
SMILESCCC/C(=C(\CCC)c1cc2c(ccc3sc(C(=O)C(F)(F)F)cc32)s1)c1cc2c(s1)[C+]=Cc1sc(C(=O)C(F)(F)F)cc1-2
InChIInChI=1S/C32H21F6O2S4/c1-3-5-15(25-11-17-19-13-27(29(39)31(33,34)35)43-23(19)9-7-21(17)41-25)16(6-4-2)26-12-18-20-14-28(30(40)32(36,37)38)44-24(20)10-8-22(18)42-26/h7,9-14H,3-6H2,1-2H3/q+1/b16-15-
InChIKeyLZMKCEPRWVEJFH-NXVVXOECSA-N
MW679.77 g/mol
LogP12.09
Rot. Bonds8

About CID 134972832

CID 134972832 (PubChem CID 134972832) has the molecular formula C32H21F6O2S4+ and a molecular weight of 679.77 g/mol.

Molecular Properties

Compound NameCID 134972832
PubChem CID134972832
Molecular FormulaC32H21F6O2S4+
Molecular Weight679.77 g/mol
Exact Mass679.03
IUPAC Name—
SMILESCCC/C(=C(\CCC)c1cc2c(ccc3sc(C(=O)C(F)(F)F)cc32)s1)c1cc2c(s1)[C+]=Cc1sc(C(=O)C(F)(F)F)cc1-2
InChIInChI=1S/C32H21F6O2S4/c1-3-5-15(25-11-17-19-13-27(29(39)31(33,34)35)43-23(19)9-7-21(17)41-25)16(6-4-2)26-12-18-20-14-28(30(40)32(36,37)38)44-24(20)10-8-22(18)42-26/h7,9-14H,3-6H2,1-2H3/q+1/b16-15-
InChIKeyLZMKCEPRWVEJFH-NXVVXOECSA-N
XLogP12.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.77
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134972832?
The IUPAC name of CID 134972832 (CID 134972832) is not available.
What is the SMILES notation for CID 134972832?
The canonical SMILES for CID 134972832 is CCC/C(=C(\CCC)c1cc2c(ccc3sc(C(=O)C(F)(F)F)cc32)s1)c1cc2c(s1)[C+]=Cc1sc(C(=O)C(F)(F)F)cc1-2.
What is the InChIKey of CID 134972832?
The InChIKey is LZMKCEPRWVEJFH-NXVVXOECSA-N. The full InChI is InChI=1S/C32H21F6O2S4/c1-3-5-15(25-11-17-19-13-27(29(39)31(33,34)35)43-23(19)9-7-21(17)41-25)16(6-4-2)26-12-18-20-14-28(30(40)32(36,37)38)44-24(20)10-8-22(18)42-26/h7,9-14H,3-6H2,1-2H3/q+1/b16-15-.
What are the key properties of CID 134972832?
CID 134972832 has a molecular weight of 679.77 g/mol, XLogP of 12.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134972832 is sourced from PubChem (CID 134972832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).